5311067
  -OEChem-10051719173D

 56 59  0     1  0  0  0  0  0999 V2000
    1.2304   -0.0726   -1.3080 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330   -2.1285    1.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4079    0.1280    0.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6909   -2.3523   -0.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -0.1120   -1.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270   -0.1314    0.2176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0090    1.0832   -0.0223 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3689    0.9395    0.6385 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0865   -0.3237    0.0478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1834    0.3604   -0.5413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8912    2.2766    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -1.3619   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015    1.8570   -0.1452 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1857   -1.5948    0.1135 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553   -0.4849    0.6066 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2061    2.2118    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554   -0.3858    1.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261    2.0698    0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844    0.8433    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4261   -0.4155   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844    2.7110   -1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239   -0.8045    2.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626   -1.6327   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176    0.9567   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980   -1.8916   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898   -1.5259   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548   -0.2194   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269    1.1682   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    0.8184    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    0.2841   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    2.4442    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    3.2001   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -1.2380   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312   -2.2672   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986    2.0119    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -2.3690   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    3.0661    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    2.4506   -0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647   -0.4305    2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917    0.3961    2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833   -1.3349    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129    2.0041    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888    2.9792    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601    3.7623   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0966    2.6511   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7731    2.3842   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431   -0.6694    2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693   -0.1629    2.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -1.8427    2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8321   -2.6266    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902   -2.9473    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    1.9153   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416   -2.4603    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575   -2.0751   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468   -2.3910   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9632   -1.8999   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 51  1  0  0  0  0
  3 20  2  0  0  0  0
  4 25  1  0  0  0  0
  4 56  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 21  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  2  0  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00547

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1

> <INCHI_KEY>
VWVSBHGCDBMOOT-IIEHVVJPSA-N

> <FORMULA>
C22H29FO4

> <MOLECULAR_WEIGHT>
376.4617

> <EXACT_MASS>
376.204987621

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.480005396573591e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
40.116652950421354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.3510410726666664

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.069565338786505

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.44020708325941

> <JCHEM_PKA_STRONGEST_BASIC>
-3.295502644300164

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
101.16989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$