71188
  -OEChem-10051722113D

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    6.1647   -0.5501   -0.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384   -1.3365   -0.3000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251    0.4281   -0.0273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3144   -0.1140   -0.3189 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767   -2.7257   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509   -3.8312    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250   -3.3689    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201   -0.2605   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963   -1.0857   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751   -0.8536    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082    1.1297   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106    1.0486    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420    0.6389    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -0.4427   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543   -0.7049    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793    1.2151   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9647    0.1128   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    1.2900    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383    1.9219    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    2.1314    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7340   -0.0270    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3293   -1.3970    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260    0.1941   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512   -2.9545   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -3.5992    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3321   -2.8559    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987   -1.9781   -0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 21  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB11404

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1CCN(CC1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)

> <INCHI_KEY>
SPFYMRJSYKOXGV-UHFFFAOYSA-N

> <FORMULA>
C19H22FN3O3

> <MOLECULAR_WEIGHT>
359.3947

> <EXACT_MASS>
359.16451979

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.30376800481091143

> <JCHEM_AVERAGE_POLARIZABILITY>
37.52874223361873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.5066253656448519

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.546524776182474

> <JCHEM_PKA_STRONGEST_BASIC>
7.243882308602405

> <JCHEM_POLAR_SURFACE_AREA>
64.09

> <JCHEM_REFRACTIVITY>
97.98269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$