60021
  -OEChem-10051719353D

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    1.2024   -1.8847    2.3141 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6635    0.6713   -0.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929    1.0079    0.0676 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7981    0.1695    0.4052 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073   -0.4198   -0.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332   -0.2708   -0.7670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5292   -0.2944   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982    1.5535    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3833    1.5116    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346    1.3318   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5173   -1.6573   -1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748    0.3162    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990    0.6036   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441    2.6595   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712    1.9617   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    2.9790   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    2.3397   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394   -0.0111   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938    1.2446   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290   -1.8256   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318   -2.5250    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515   -2.5089   -1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    1.4623   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -3.8932    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   -3.8767   -1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -4.5689   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2244    0.4216   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114   -1.0813    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9949   -0.5366   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9802   -1.9991   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 25  1  0  0  0  0
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 29 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01405

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1CN(CCN1)C1=C(F)C=C2C(=O)C(=CN(C2=C1)C1=C(F)C=C(F)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)

> <INCHI_KEY>
QKDHBVNJCZBTMR-UHFFFAOYSA-N

> <FORMULA>
C21H18F3N3O3

> <MOLECULAR_WEIGHT>
417.3811

> <EXACT_MASS>
417.130026072

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.03493876923995232

> <JCHEM_AVERAGE_POLARIZABILITY>
39.6808568050872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.0530354686121874

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.410572884654333

> <JCHEM_PKA_STRONGEST_BASIC>
8.851389322045831

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
104.5341

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$