5311051
  -OEChem-10051722343D

 56 59  0     1  0  0  0  0  0999 V2000
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    1.3757    0.3025    1.2708 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833    0.2667    1.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896    1.8924   -1.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109    1.3320   -1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2370    0.2824    1.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551    0.1733   -0.3176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8679   -1.0049    0.1412 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5289   -1.0022   -0.4991 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2676    0.3250   -0.1114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0754   -0.1696    0.4401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7712   -2.2163   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    1.4757    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -1.7296    0.4369 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4029    1.5860   -0.4129 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7517    0.3572   -0.6518 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3284   -2.2372   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167    0.1842   -1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627   -2.2194   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407   -0.9281   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855    0.5754   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2790   -2.3584   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    0.4160   -2.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736    1.5915   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5555   -0.9454    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5598    0.3297    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828    1.5809    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098    0.3050    1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.9248    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395   -1.0671   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025   -2.5065   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6298    2.3424   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648   -2.0821    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    2.4475    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413   -3.1520   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367   -2.2934    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833   -0.5301   -2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041    1.1761   -2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -0.0737   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743   -2.3380   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959   -3.0872   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2514   -2.2224    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3334   -1.9536   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -3.4402   -0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -0.2850   -2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517    1.4130   -2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773    0.1677   -2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0520    2.5018    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11750

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FCSHDIVRCWTZOX-DVTGEIKXSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1

> <INCHI_KEY>
FCSHDIVRCWTZOX-DVTGEIKXSA-N

> <FORMULA>
C22H28ClFO4

> <MOLECULAR_WEIGHT>
410.907

> <EXACT_MASS>
410.166015296

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.58899267935588e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
41.950796661621446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.0361615356666674

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.674168638293489

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.473650057139244

> <JCHEM_PKA_STRONGEST_BASIC>
-3.393376791778963

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
105.54389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$