128242
  -OEChem-05161917373D

 41 44  0     1  0  0  0  0  0999 V2000
    2.0379   -2.6382   -0.6634 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861   -2.5439   -0.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542   -0.9226    1.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3130   -1.7816    0.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8781    0.3197   -0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    1.2913    0.3517 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821   -0.0436   -0.1795 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.5693    0.7227    0.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542    2.7040    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    3.4758   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    3.8059   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998    0.3111    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323    0.9224    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818   -1.0248   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712    0.6154    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -0.3743   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008   -0.3115    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219   -1.3944   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -2.0155   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    1.2819   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272   -1.6856   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868   -1.0386    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7658    1.2574   -1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814   -0.4103    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485   -0.5226    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037    2.8904    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    3.0364   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147    4.1734    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190    4.7235    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125    3.5602   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8034    1.7474    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101    1.6150    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    2.0044    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037    1.6155   -1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152   -3.0445   -0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1375   -1.6803   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159   -1.6586    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124    0.6207   -1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1265    2.2638   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4518    1.1666    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2766   -1.9618    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 18  2  0  0  0  0
  3 24  2  0  0  0  0
  4 25  1  0  0  0  0
  4 41  1  0  0  0  0
  5 25  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02517

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CN(C2CC2)C2=CC(N3CCNC(=O)C3)=C(F)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16FN3O4/c18-12-5-10-13(6-14(12)20-4-3-19-15(22)8-20)21(9-1-2-9)7-11(16(10)23)17(24)25/h5-7,9H,1-4,8H2,(H,19,22)(H,24,25)

> <INCHI_KEY>
MYYZZOHRULFPOQ-UHFFFAOYSA-N

> <FORMULA>
C17H16FN3O4

> <MOLECULAR_WEIGHT>
345.33

> <EXACT_MASS>
345.11248417

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.316569335464244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.8126075873333334

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.606480567991838

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.895975719481084

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2028284535880798

> <JCHEM_POLAR_SURFACE_AREA>
89.94999999999999

> <JCHEM_REFRACTIVITY>
88.01849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+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

$$$$