Mrv1572004221604062D          

 32 35  0  0  1  0            999 V2000
    7.9362   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233    0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -1.0634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3897   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -1.1653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8261   -1.0201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7624    0.2414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7430   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1064   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4821   -0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9309   -0.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4226    0.2883    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4915    1.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749   -0.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8714    0.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622   -0.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458   -1.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2942   -0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427    1.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 12  1  1  1  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  2  0  0  0  0
 14  6  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  2  1  1  0  0  0
 19  7  1  0  0  0  0
 19 13  1  0  0  0  0
 20  3  1  1  0  0  0
 20 10  1  0  0  0  0
 20 16  1  0  0  0  0
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 21 19  1  0  0  0  0
 22 12  1  0  0  0  0
 22 18  1  1  0  0  0
 22 20  1  0  0  0  0
 21 23  1  6  0  0  0
 24 11  1  0  0  0  0
 25 14  2  0  0  0  0
 17 26  1  1  0  0  0
 27 18  2  0  0  0  0
 22 28  1  6  0  0  0
 12 29  1  6  0  0  0
 15 30  1  1  0  0  0
 16 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM017606

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@]([H])(O)C[C@]2(C)[C@@]1(O)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1

> <INCHI_KEY>
NBMKJKDGKREAPL-DVTGEIKXSA-N

> <FORMULA>
C22H29ClO5

> <MOLECULAR_WEIGHT>
408.92

> <EXACT_MASS>
408.1703517

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.48597242415904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,10S,11S,13S,14R,15S,17S)-1-chloro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
2.1450697616666674

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.596003838886034

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.434410022434545

> <JCHEM_PKA_STRONGEST_BASIC>
-3.297884037298169

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
107.23599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
beclomethasone

> <JCHEM_VEBER_RULE>
0

> <NAME>
Beclomethasone

> <CAS>
4419-39-0

> <SYNONYMS>
Beclometason

$$$$