10204
  -OEChem-10051721083D

 49 52  0     1  0  0  0  0  0999 V2000
    4.1540   -0.6596    1.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5002    0.1948    1.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    0.6435    0.2330 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8183   -0.6423   -0.1883 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6768    0.7469   -0.3798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1707   -0.4780    0.0865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6510   -0.4421   -0.4578 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0137   -1.8383    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633   -1.8217   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952   -0.3972    0.4640 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0881    1.7503   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    2.0529    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568    1.1074    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626    0.9386   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207    2.1370   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   -0.7861   -1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -1.5408    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144   -0.7082   -1.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752   -1.3788    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891    1.1294    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003   -0.0075    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331    0.6346    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618    0.7432   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -0.3919    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817   -1.8284    1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954   -2.7810    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617   -2.0550   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286   -2.6412    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897   -1.0169    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199    2.6298    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393    2.0790   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621    2.9146   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    2.1292    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193    1.2620   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9247    1.5748    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    2.2051   -1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860    3.0706   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820   -1.7054   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -0.8386   -2.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999    0.0420   -2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277   -1.5189    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   -2.5388   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420   -1.7411   -2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240   -0.5453   -2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -0.0523   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4774   -2.1236    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3047   -1.5264   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8830    2.1223    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.0438    2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 49  1  0  0  0  0
  2 21  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 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  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 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  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 20  2  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  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 19  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 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07768

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1

> <INCHI_KEY>
MUMGGOZAMZWBJJ-KZYORJDKSA-N

> <FORMULA>
C19H28O2

> <MOLECULAR_WEIGHT>
288.4244

> <EXACT_MASS>
288.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3059699104444338e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
33.92537613065009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.365423297666668

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377705208106928

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.52379863216175

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839411233575452

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.4298

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$