Mrv0541 02241214192D          

 38 41  0  0  1  0            999 V2000
    5.9746    4.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513    3.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108    2.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532    1.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    1.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4672    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -1.6248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    1.3559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096    1.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    1.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8512   -0.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830   -0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -0.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   -1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -0.5961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -0.6076    0.0000 H   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
  7 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
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  1  0  0  0
 17 26  1  6  0  0  0
 14 27  1  6  0  0  0
 13 28  1  1  0  0  0
 11 29  1  1  0  0  0
  7 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 15 37  1  1  0  0  0
 10 38  1  6  0  0  0
M  END
> <DATABASE_ID>
DB06781

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=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/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1

> <INCHI_KEY>
WYQPLTPSGFELIB-JTQPXKBDSA-N

> <FORMULA>
C27H34F2O7

> <MOLECULAR_WEIGHT>
508.5515

> <EXACT_MASS>
508.227259852

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.7022487134021e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
51.44677142386196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3aS,3bS,5S,9aS,9bR,10S,11aS)-1-[2-(acetyloxy)acetyl]-5,9b-difluoro-10-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl butanoate

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.004232892999999

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.744827944421637

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.60186561623305

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3935188263547817

> <JCHEM_POLAR_SURFACE_AREA>
106.97000000000003

> <JCHEM_REFRACTIVITY>
125.37559999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06781

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Difluprednate

> <SYNONYMS>
DFBA; Difluoroprednisolone butyrate acetate; Difluprednate

> <PRODUCTS>
Difluprednate; Difluprednate Ophthalmic; Difluprednate Ophthalmic Emulsion; Durezol

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