596
  Mrv0541 02231214482D          

 34 37  0  0  1  0            999 V2000
    8.9696    1.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1400    0.2874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603   -2.8767    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    1.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8851    1.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5843    2.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -0.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -0.3445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799    0.7319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799   -0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.0680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6703    0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9130   -1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864    0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7992    2.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872    2.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021    2.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862   -2.3828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
 12  2  1  6  0  0  0
  3 21  1  0  0  0  0
 13  4  1  6  0  0  0
  4 30  1  0  0  0  0
  5 17  1  0  0  0  0
  6 23  2  0  0  0  0
  7 30  2  0  0  0  0
  8 31  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 24  1  1  0  0  0
 18 22  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  1  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 31  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00596

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(F)CC2C3C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)C3(C)CC(O)[C@]2(F)C2(C)C=CC(=O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15?,16?,18-,19?,22?,23?,24-,25-/m0/s1

> <INCHI_KEY>
InChIKey=BDSYKGHYMJNPAB-YKQIDFLYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
47.93498667405484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
484.182808219

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H31ClF2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,8S,13S,14R)-14-(2-chloroacetyl)-1,8-difluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl propanoate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.8381034999999986

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MASS>
484.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.406867048952655

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.545719243374311

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3935251781657243

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
119.14569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8S,13S,14R)-14-(2-chloroacetyl)-1,8-difluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00596

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Halobetasol Propionate

> <SYNONYMS>
Miracorten; Ulobetasol; Ulobétasol; Ulobetasolum

> <BRANDS>
Halobetasol; Halovate; Hobs; Ultravate

$$$$