3373
  -OEChem-10051719323D

 36 38  0     0  0  0  0  0  0999 V2000
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   -2.4026    2.4685   -1.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769   -0.5993   -0.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604    1.2760    0.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -0.8919   -0.1417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710    2.0975    0.0939 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624   -1.6872   -0.5484 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    0.0517    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    1.2748    1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -0.8208   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040    0.4039   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -0.4535    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263    1.7397   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -1.9354   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191   -2.0274    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362    3.3646   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7029    0.3852    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059   -2.0218    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102    0.1666    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960   -0.8170    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936   -0.0858    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082   -1.0784   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788    1.0174    1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    1.8507    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -2.8387   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1214    3.1658   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444    3.9888    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4573   -1.2526   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
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 22 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01205

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(F)=C3)N2C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3

> <INCHI_KEY>
OFBIFZUFASYYRE-UHFFFAOYSA-N

> <FORMULA>
C15H14FN3O3

> <MOLECULAR_WEIGHT>
303.2884

> <EXACT_MASS>
303.101919534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.36325118216207e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
29.838049541272497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 12-fluoro-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.3944683386666672

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.8671052284998813

> <JCHEM_POLAR_SURFACE_AREA>
64.43

> <JCHEM_REFRACTIVITY>
87.92859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$