Mrv1909 02072015442D          

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   -2.4545   -1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0519   -1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7533   -0.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3918   -1.1551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3506   -0.7426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0932   -0.7426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0932    0.0824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3918    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3308   -0.3300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  8 31  1  6  0  0  0
M  END
> <DATABASE_ID>
DB00240

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H29ClO5/c1-11-6-14-18-15(23)8-12-7-13(25)4-5-20(12,2)19(18)16(26)9-21(14,3)22(11,28)17(27)10-24/h4-5,7,11,14-16,18-19,24,26,28H,6,8-10H2,1-3H3/t11-,14+,15-,16+,18-,19+,20+,21+,22+/m1/s1

> <INCHI_KEY>
FJXOGVLKCZQRDN-PHCHRAKRSA-N

> <FORMULA>
C22H29ClO5

> <MOLECULAR_WEIGHT>
408.916

> <EXACT_MASS>
408.170351745

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.699174504076245e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
42.87866433858068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3aS,3bS,4R,9aR,9bS,10S,11aS)-4-chloro-1,10-dihydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
1.6837898096666655

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.861031389302607

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.45061451769192

> <JCHEM_PKA_STRONGEST_BASIC>
-2.852473854340941

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
107.60839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00240

> <SECONDARY_ACCESSION_NUMBERS>
APRD00783

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Alclometasone

> <SYNONYMS>
(7alpha,11beta,16alpha)-7-chloro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione; 7α-Chloro-16α-methylprednisolone; Alclometasone

> <PRODUCTS>
Aclovate; Alclometasone Dipropionate; Alclometasone dipropionate

> <SALTS>
Alclometasone dipropionate

$$$$