Mrv1902 04121922162D          

 37 41  0  0  1  0            999 V2000
   11.1541  -16.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1541  -17.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8652  -17.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5344  -17.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5344  -16.3863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8652  -15.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2455  -17.5994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9984  -17.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9984  -16.3863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2455  -15.9680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6260  -15.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6260  -15.1733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9984  -14.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2455  -15.1733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0062  -15.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0062  -15.1733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2952  -14.7550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4430  -17.5994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5344  -15.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2455  -16.7628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9984  -15.5498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5344  -14.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6260  -16.7628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6260  -14.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1318  -14.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8428  -15.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2455  -18.4360    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2952  -13.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0481  -13.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5422  -13.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8428  -13.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5539  -14.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8428  -12.9562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8467  -15.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6833  -15.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9344  -14.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2233  -13.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  1  0  0  0
 14 22  1  1  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  6  0  0  0
 16 26  1  6  0  0  0
  7 27  1  6  0  0  0
 17 28  1  1  0  0  0
 28 29  1  0  0  0  0
 31 32  1  0  0  0  0
 31 25  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02403

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C26H28F2O7/c1-13-9-15-16-11-18(27)17-10-14(29)6-7-23(17,2)25(16,28)20(30)12-24(15,3)26(13,22(32)33)35-21(31)19-5-4-8-34-19/h4-8,10,13,15-16,18,20,30H,9,11-12H2,1-3H3,(H,32,33)/t13-,15+,16+,18+,20+,23+,24+,25+,26+/m1/s1

> <INCHI_KEY>
QOANMINPJDURAZ-VEGHOPOESA-N

> <FORMULA>
C26H28F2O7

> <MOLECULAR_WEIGHT>
490.5

> <EXACT_MASS>
490.180309568

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
47.54442033745441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-5,9b-difluoro-1-(furan-2-carbonyloxy)-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1-carboxylic acid

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
3.385019402666667

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.607643666366029

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.567202613195409

> <JCHEM_PKA_STRONGEST_BASIC>
-3.098265039205588

> <JCHEM_POLAR_SURFACE_AREA>
114.04

> <JCHEM_REFRACTIVITY>
119.2759

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-5,9b-difluoro-1-(furan-2-carbonyloxy)-10-hydroxy-2,9a,11a-trimethyl-7-oxo-2H,3H,3aH,3bH,4H,5H,10H,11H-cyclopenta[a]phenanthrene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02403

> <NAME>
M10 (GW694301X)

> <UNII>
1W3NSQ8V5D

$$$$