3229
  -OEChem-10051719153D

 40 42  0     0  0  0  0  0  0999 V2000
   -2.1154    2.6499   -0.4619 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    2.2611   -0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271    1.3101    0.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093   -0.8127   -0.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150    0.1116    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7757   -0.5684    0.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852   -1.4794    0.3311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903   -0.6745    0.1646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879   -1.2155   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552    0.8073    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9642   -1.1588   -0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188    0.7905    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383    0.3609   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -0.4328    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289    0.8663   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340    1.6599   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283    1.9148   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319   -2.8059    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    1.1357   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -1.2162    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955   -0.0191    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323   -3.5675   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551    0.0828    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403   -1.9319    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165   -1.5742   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522    1.8492    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7517    0.3090    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0881   -0.5842   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3221   -2.1742   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9389    1.2155    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4543    1.4244   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7506   -0.5400   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711    2.9286   -0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224   -3.3785    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -2.7698    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422   -2.1026    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195   -3.0580   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -3.6714   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464   -4.5712   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2022    1.4170    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  2  0  0  0  0
  3 23  1  0  0  0  0
  3 40  1  0  0  0  0
  4 23  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
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 11 28  1  0  0  0  0
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 17 33  1  0  0  0  0
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 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
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 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00467

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)

> <INCHI_KEY>
IDYZIJYBMGIQMJ-UHFFFAOYSA-N

> <FORMULA>
C15H17FN4O3

> <MOLECULAR_WEIGHT>
320.3189

> <EXACT_MASS>
320.128468635

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.01859564526794303

> <JCHEM_AVERAGE_POLARIZABILITY>
31.6287843316911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-1.019139364656989

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.309748783470636

> <JCHEM_PKA_STRONGEST_BASIC>
8.679424544062941

> <JCHEM_POLAR_SURFACE_AREA>
85.77

> <JCHEM_REFRACTIVITY>
83.94690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$