Mrv1572004221603212D          

 37 40  0  0  1  0            999 V2000
   -1.3626    2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0453    1.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1695    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9323    3.5603    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    2.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    0.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    0.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    1.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    1.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 12  1  1  6  0  0  0
 12  7  1  0  0  0  0
 13  2  1  0  0  0  0
 14  5  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  2  0  0  0  0
 18  9  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22  3  1  1  0  0  0
 22  6  1  0  0  0  0
 22 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23  4  1  1  0  0  0
 23 10  1  0  0  0  0
 23 16  1  0  0  0  0
 24 12  1  0  0  0  0
 24 20  1  1  0  0  0
 24 23  1  0  0  0  0
 18 25  1  6  0  0  0
 26 13  2  0  0  0  0
 27 14  2  0  0  0  0
 19 28  1  1  0  0  0
 29 20  2  0  0  0  0
 24 30  1  6  0  0  0
 31 11  1  0  0  0  0
 31 13  1  0  0  0  0
 12 32  1  1  0  0  0
 15 33  1  1  0  0  0
 16 34  1  6  0  0  0
 18 35  1  1  0  0  0
 19 36  1  6  0  0  0
 21 37  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM016823

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1

> <INCHI_KEY>
HYRKAAMZBDSJFJ-LFDBJOOHSA-N

> <FORMULA>
C24H31FO6

> <MOLECULAR_WEIGHT>
434.504

> <EXACT_MASS>
434.210466881

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.976936166798346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1S,2R,8S,10S,11S,13R,14R,15S,17S)-8-fluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.7393688679999983

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.622089770671145

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.466824200036466

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8514777022862523

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
111.93979999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alondra

> <JCHEM_VEBER_RULE>
0

> <NAME>
Paramethasone acetate

> <CAS>
1597-82-6

$$$$