10970860
  -OEChem-02062019163D

 47 50  0     1  0  0  0  0  0999 V2000
   -1.5280    2.8426    0.1355 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480   -1.8085   -0.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7923    1.1477    0.4911 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5072    2.4393    0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116    1.3328    0.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2072   -0.5592   -0.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3778   -0.0753    0.0316 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5080    0.2720   -0.0546 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902   -1.3725   -0.1478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -0.7379    1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6301    0.0755   -1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701    0.0445    1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376    0.8669   -1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286    0.5101   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196   -0.5451   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -0.3115   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258   -2.7245   -0.1121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5935   -0.9338   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -2.7277   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    1.0195   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    1.8206    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    2.0809    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431   -1.0999   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   -3.2041    1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752    1.2950   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884    0.1215   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4473    0.2314   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586   -1.7447    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0267   -0.8105    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113    0.5770   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -0.9404   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738    1.0104    1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191   -0.5246    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009    0.8662   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668    1.9090   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934   -3.4147   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2667   -1.9100   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1075   -1.0221    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2295   -0.4274   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974   -2.4800   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747   -3.7241   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    3.1104    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -1.9990   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -2.5465    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795   -4.2132    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856   -3.2343    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7860    1.4408    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  4 25  2  0  0  0  0
  5 27  1  0  0  0  0
  5 47  1  0  0  0  0
  6 27  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <DATABASE_ID>
DBMET03008

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C)COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)(=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20FN3O5/c1-10-9-27-17-14-11(16(23)12(18(24)25)8-21(10)14)7-13(19)15(17)20-3-5-22(2,26)6-4-20/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1

> <INCHI_KEY>
MVLAUMUQGRQERL-JTQLQIEISA-N

> <FORMULA>
C18H20FN3O5

> <MOLECULAR_WEIGHT>
377.372

> <EXACT_MASS>
377.138698919

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9979824924668307

> <JCHEM_AVERAGE_POLARIZABILITY>
37.37951340529987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_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

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
0.43397444499999993

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.449185793834925

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.683124576176922

> <JCHEM_PKA_STRONGEST_BASIC>
2.692069245454587

> <JCHEM_POLAR_SURFACE_AREA>
96.96

> <JCHEM_REFRACTIVITY>
96.98079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.85e-01 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

$$$$