72474
  -OEChem-10051719133D

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    2.8956    0.0938    0.1605 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.6345    0.8670   -0.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435    2.8569   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5934    3.6056    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883    0.4522   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209    1.0685   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5364   -0.2386    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799   -0.5649   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825    0.7567   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2380   -0.5124   -0.3317 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3111    1.4320    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784    1.4236    1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133   -1.8858    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889   -0.1707   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6098   -1.2593    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394   -1.5557    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1755   -1.0783   -1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514   -3.3231    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376   -0.3780   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7113    1.7686    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    2.1503   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014    2.4467    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034    0.8472    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    1.4368   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00365

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1CN(CCN1)C1=C(F)C(C)=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26)

> <INCHI_KEY>
AIJTTZAVMXIJGM-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>
0.07431747210730899

> <JCHEM_AVERAGE_POLARIZABILITY>
37.85955366441456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
0.06830525905102827

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.684816189474824

> <JCHEM_PKA_STRONGEST_BASIC>
8.857954607105881

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
97.39939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$