6231
  -OEChem-03221812383D

 48 51  0     1  0  0  0  0  0999 V2000
    4.5959   -0.7501   -1.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0012   -0.4266   -0.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293   -0.3456   -0.6311 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5803    0.7856    0.2017 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0788    0.9124   -0.0603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6108   -0.4198    0.3596 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7255   -0.1596   -0.2361 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5555   -1.6776   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824    1.9866   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208   -1.6167   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    1.3838   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    2.0742    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785   -0.1565   -2.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -0.3270    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423    2.1872    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705    0.8641    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -1.6316    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557   -0.7113    1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632    1.0052    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747   -1.4907    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9575   -0.3258   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246   -1.1601    2.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895    0.5511    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896    1.0882   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -0.5885    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -1.9359    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.4995   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    2.7061    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866    2.5180   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -1.5766   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817   -2.5621   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    1.7406   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514    1.7260    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672    3.0211    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    1.9194    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564    0.7599   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   -0.9929   -2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -0.1155   -2.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    2.6866   -0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458    2.8356    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999   -2.0968   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548   -2.3175    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872   -1.6989   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6924    1.4889    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782    1.6191   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173   -1.3108    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9137   -2.4067    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622   -1.5582    3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 43  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  3  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09371

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])CC(=O)CC3

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1

> <INCHI_KEY>
ICTXHFFSOAJUMG-SLHNCBLASA-N

> <FORMULA>
C20H26O2

> <MOLECULAR_WEIGHT>
298.426

> <EXACT_MASS>
298.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.79450361331372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,9bS,11aS)-1-ethynyl-1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,6H,7H,8H,9H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.8138249663333337

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.594918997213227

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.208321683797095

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6637816952652833

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
87.18119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norethynodrel

> <JCHEM_VEBER_RULE>
1

$$$$