90311989
  -OEChem-10051722353D

 50 54  0     1  0  0  0  0  0999 V2000
    4.8438   -1.7898    1.5671 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210    2.6035   -0.2240 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7763   -0.8020   -2.0121 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931    1.9335   -0.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888   -2.4414   -0.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -2.9580    0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   -1.7969    0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    2.1873   -0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5593   -0.3389   -0.3811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471    0.6706   -0.1905 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447    0.4012    1.3166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9559   -0.7806   -0.5101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7135    1.3813   -0.2057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7411    0.2856   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6293   -0.7955    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0661    0.6604    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293    1.0166    0.1275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0540    1.5788   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174   -1.2622   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328   -0.7181   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718    1.1733    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -1.5895    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153    0.4289    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -1.0477    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946    1.1043    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656    0.8619    1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9075    0.4176    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3474   -0.9061    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366    1.3293   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3164   -1.3181   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4054    0.9172   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8452   -0.4064   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0084   -1.7584   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4116    2.1931   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2517    0.5824   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7643   -0.0451   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9680   -1.1546    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5153   -1.4412    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1471    0.6876    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5632    1.0980    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332    0.9478    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591    1.7023   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734    2.5816   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303    2.2573   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077   -3.1913   -0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443   -0.4825    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    0.4622    2.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480    1.9538    1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6587   -2.3486   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174    1.6269   -1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 32  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 19  2  0  0  0  0
  6 22  1  0  0  0  0
  6 45  1  0  0  0  0
  7 24  2  0  0  0  0
  8 25  2  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 46  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 49  1  0  0  0  0
 31 32  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11799

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C2N(C[C@H]3O[C@@H]4CC[C@@H](C4)N3C2=O)C=C(C(=O)NCC2=C(F)C=C(F)C=C2F)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)/t10-,11+,16+/m0/s1

> <INCHI_KEY>
SOLUWJRYJLAZCX-LYOVBCGYSA-N

> <FORMULA>
C21H18F3N3O5

> <MOLECULAR_WEIGHT>
449.386

> <EXACT_MASS>
449.119855181

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.14433693168511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,11R,13R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.0^{2,11}.0^{4,9}]hexadeca-4,7-diene-7-carboxamide

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.355710744333333

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.903734273895406

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.810868251334492

> <JCHEM_PKA_STRONGEST_BASIC>
-0.298801294088893

> <JCHEM_POLAR_SURFACE_AREA>
99.18

> <JCHEM_REFRACTIVITY>
105.44429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,11R,13R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.0^{2,11}.0^{4,9}]hexadeca-4,7-diene-7-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$