4011971
  -OEChem-10051719173D

 42 45  0     0  0  0  0  0  0999 V2000
   -2.2440    2.7617    0.4028 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870    2.5394    0.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396    1.6629    0.1129 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5383   -0.5760   -0.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322   -1.2949   -0.3033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357    0.1667    0.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640   -0.5071   -0.2358 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1615   -2.7095   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119   -3.7884    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -3.4210    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464   -0.2819   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707   -0.9561   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587    0.8265   -1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954   -1.1543    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176    0.8708   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0579   -1.1009    0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686    0.4670    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    1.0551    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311   -0.5544   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571    0.2744   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996    1.3911    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485    1.7787    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113    2.0773    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    0.4728   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -2.9382   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -3.5214    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682   -4.7327   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599   -4.1203    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   -2.9350    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8620    0.2731   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319    1.8518   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118   -1.5009    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714   -1.8851   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133   -1.8154   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5674    1.4990    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0658    1.2211   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4590   -2.1003    1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2094   -0.4729    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8553   -0.4836    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8188   -1.1140   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -1.5561   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    3.1070    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  1  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 42  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <DATABASE_ID>
DB00537

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)

> <INCHI_KEY>
MYSWGUAQZAJSOK-UHFFFAOYSA-N

> <FORMULA>
C17H18FN3O3

> <MOLECULAR_WEIGHT>
331.3415

> <EXACT_MASS>
331.133219662

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.05116860833081327

> <JCHEM_AVERAGE_POLARIZABILITY>
33.10994093110189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.8633975526767507

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.563760427517942

> <JCHEM_PKA_STRONGEST_BASIC>
8.76528934501953

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
87.93939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$