102146
  -OEChem-10051719363D

 55 58  0     1  0  0  0  0  0999 V2000
   -5.0643   -1.0228    0.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7581    0.0883   -0.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353    0.6870   -0.0928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6227   -0.6212    0.1405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4160    0.6553    0.4966 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3797   -0.5310   -0.1408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0143   -0.2276   -0.4468 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8571   -0.6490    0.4068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8632   -1.7514   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123   -1.8678   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960    1.7684    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    2.0003    0.3471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1947    1.2399    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    1.8729    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    0.7275    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7839   -0.9925    1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6405   -1.6276   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435   -0.3198   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951   -1.1899    1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441    2.5257   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487   -1.5649   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    0.9544   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413   -0.1544   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218    0.8286   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998    0.4753    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -0.3024   -1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258   -1.5727   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -2.7089   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -2.2589    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874   -2.6263   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022    2.7348   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194    1.9154    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031    2.7613    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8617    1.3094    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6385    1.8629   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6267    1.7127    2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691    2.8252    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630   -0.2470    2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067   -1.9505    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298   -1.0992    2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187   -1.3945   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -2.6614   -0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1375    0.0168   -2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001    0.2834   -2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -1.3578   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238   -0.6381    2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074   -2.2455    1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006   -1.1176    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090    3.4645   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494    1.8228   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    2.7405   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962   -1.9471   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -2.2025   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527   -1.9168    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    1.9466   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 52  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  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 20  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 22  2  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  1  0  0  0  0
 22 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01471

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](C)CC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16+,17+,18-,19+,20+,21+/m1/s1

> <INCHI_KEY>
IVFYLRMMHVYGJH-VLOLGRDOSA-N

> <FORMULA>
C21H32O2

> <MOLECULAR_WEIGHT>
316.4776

> <EXACT_MASS>
316.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.964173003160315e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
37.53082226622466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,4R,9aR,9bS,11aS)-1-hydroxy-1,4,9a,11a-tetramethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.933019062333334

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.798754628548718

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5280731514980952

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
93.61659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$