4182953
  -OEChem-05161917343D

 44 47  0     0  0  0  0  0  0999 V2000
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    5.7367    1.5254    0.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1789   -0.5792   -0.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2946   -0.2089    1.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478   -1.3200    0.3111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    0.3129   -0.1909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071   -0.1992   -0.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149   -2.7180    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262   -3.4019   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -3.8245   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089   -0.2726    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -1.0322    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722    1.0461   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777   -0.4930    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683    0.5610   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831    1.0135    0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395   -0.9970   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8238    1.1062    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4865   -0.8846   -1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    0.1785    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318    1.3277   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    2.1012   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911    1.8541   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3995    0.3004    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5033   -0.7244    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467   -2.9332    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -2.9114   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3586   -4.7741    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302   -3.5888   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -1.9036    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754   -1.4789    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9848   -1.7125    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8859    1.7738   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5378   -0.2959   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8942   -1.8777   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    3.1173   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7070   -1.7178   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090    1.6457    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 22  2  0  0  0  0
  3 25  1  0  0  0  0
  3 44  1  0  0  0  0
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  6  9  1  0  0  0  0
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 26 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02516

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CC3)C=O)=C(F)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18FN3O4/c19-14-7-12-15(8-16(14)21-5-3-20(10-23)4-6-21)22(11-1-2-11)9-13(17(12)24)18(25)26/h7-11H,1-6H2,(H,25,26)

> <INCHI_KEY>
KCXCSXLUYCTARV-UHFFFAOYSA-N

> <FORMULA>
C18H18FN3O4

> <MOLECULAR_WEIGHT>
359.357

> <EXACT_MASS>
359.128134235

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.34477345693384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
1.1147309789999997

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.8677016102354305

> <JCHEM_PKA_STRONGEST_BASIC>
-0.13635508639661342

> <JCHEM_POLAR_SURFACE_AREA>
81.16

> <JCHEM_REFRACTIVITY>
93.0148

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[4-(2-aminoethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$