10958963
  -OEChem-02062019193D

 43 46  0     1  0  0  0  0  0999 V2000
   -2.0235   -2.8404   -0.1978 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408    1.8042    0.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115   -2.4443   -0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208   -1.3326   -0.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7108    0.5422    0.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0015   -0.2715    0.0209 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976    1.3661    0.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8410   -0.0024   -0.0977 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    2.7190    0.1441 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6699    0.3069    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131    0.5417    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227   -0.5110    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   -0.0245   -1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404   -0.8726    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171    2.7143    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194   -1.0234    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9909    0.7045   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1614   -0.1142    1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589   -1.8207   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    1.0923    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    3.2183   -1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108   -2.0825   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5805   -1.3004   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -0.1288    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535   -0.2402    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    3.4012    0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342   -0.9807   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277    0.5880   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232   -0.8454    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410   -1.9238    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051    2.4521    1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687    3.7118    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5165    0.7814   -2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8074    1.7286   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9838    0.8855    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8130   -0.6428    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585    1.9902    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7114    0.5144    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863    2.5697   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996    4.2285   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    3.2539   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491   -3.1114   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2954   -1.4414   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 23  2  0  0  0  0
  4 25  1  0  0  0  0
  4 43  1  0  0  0  0
  5 25  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 38  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 19  2  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  1  0  0  0  0
 20 24  2  0  0  0  0
 20 37  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03009

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C)COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18FN3O4/c1-9-8-25-16-13-10(15(22)11(17(23)24)7-21(9)13)6-12(18)14(16)20-4-2-19-3-5-20/h6-7,9,19H,2-5,8H2,1H3,(H,23,24)/t9-/m0/s1

> <INCHI_KEY>
WKRSSAPQZDHYRV-VIFPVBQESA-N

> <FORMULA>
C17H18FN3O4

> <MOLECULAR_WEIGHT>
347.346

> <EXACT_MASS>
347.128134235

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.02721073194210395

> <JCHEM_AVERAGE_POLARIZABILITY>
34.26568126169009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-7-fluoro-2-methyl-10-oxo-6-(piperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-1.2578008791069997

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.379168338835366

> <JCHEM_PKA_STRONGEST_BASIC>
8.728201172279293

> <JCHEM_POLAR_SURFACE_AREA>
82.11

> <JCHEM_REFRACTIVITY>
89.64119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-7-fluoro-2-methyl-6-(1-methyl-1-oxo-1lambda5-piperazin-4-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$