Mrv1572004221605102D          

 32 35  0  0  1  0            999 V2000
    8.0233    0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3715    0.9020    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
    6.4774   -1.5264    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
    7.1602   -1.0634    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
    7.7430   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5542    1.0149    0.0000 C   0  0  0  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
    5.8261   -1.0201    0.0000 C   0  0  1  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
    4.7624    0.2414    0.0000 C   0  0  1  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
    6.9309   -0.2709    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
    4.4226    0.2883    0.0000 F   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
    7.4947    1.8377    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
    6.8714    0.5519    0.0000 O   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
    5.5458   -1.7960    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
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  2  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 18  6  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20  3  1  1  0  0  0
 20  9  1  0  0  0  0
 20 15  1  0  0  0  0
 21  4  1  1  0  0  0
 21 12  1  0  0  0  0
 21 17  1  0  0  0  0
 22 10  1  0  0  0  0
 22 13  1  1  0  0  0
 22 21  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 24  1  6  0  0  0
 25 13  2  0  0  0  0
 26 14  2  0  0  0  0
 27 16  2  0  0  0  0
 19 28  1  1  0  0  0
 29 14  1  0  0  0  0
 22 29  1  6  0  0  0
 17 30  1  6  0  0  0
 18 31  1  1  0  0  0
 19 32  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM018831

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)C[C@]([H])(O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H31FO5/c1-13(25)22(29-14(2)26)10-8-17-18-6-5-15-11-16(27)7-9-20(15,3)23(18,24)19(28)12-21(17,22)4/h11,17-19,28H,5-10,12H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1

> <INCHI_KEY>
JKQQZJHNUVDHKP-FQJIPJFPSA-N

> <FORMULA>
C23H31FO5

> <MOLECULAR_WEIGHT>
406.494

> <EXACT_MASS>
406.215552261

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
42.81589840369685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,10S,11S,14R,15S,17S)-14-acetyl-1-fluoro-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl acetate

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.5771468200000003

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.690314569610415

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.651136327250342

> <JCHEM_PKA_STRONGEST_BASIC>
-3.38877460530128

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
104.37729999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluorogestone acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Flurogestone acetate

> <CAS>
2529-45-5

$$$$