13313
  -OEChem-08281818363D

 44 47  0     1  0  0  0  0  0999 V2000
    4.7646    0.5380    0.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9261    0.5845   -0.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -0.7662   -0.2966 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3352    0.0588    0.6843 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1128   -1.1357    0.3205 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6081    0.2495   -0.1902 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4113   -1.8525   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808   -1.1422   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498    0.1651    0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902   -2.0769   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    1.2718    1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940   -0.6829    2.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    1.2880    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984    0.2481    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973   -2.2395   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -0.9005    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591    1.3007   -1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360    1.4709    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0645   -0.7983   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    1.7465   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7424    0.5171   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378    2.1556   -2.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323   -0.1531   -1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -1.6690    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -2.2461   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539   -2.6963   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -1.7482   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076   -1.0585   -1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023   -3.0574   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353   -1.6865   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797    2.1415    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -1.6265    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456   -0.0648    2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099   -0.9124    2.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824    2.1995    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -2.6699    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499   -2.9493   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414    0.4825    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3168    1.3001    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429    2.3823    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6307   -1.6604   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605    2.0550   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5610    2.5511    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294    2.9138   -2.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 38  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  7  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  2  0  0  0  0
 17 22  3  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13563

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O2/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/h1,8,10,12,17-18,22H,4-7,9,11H2,2H3/t17-,18+,19+,20+/m1/s1

> <INCHI_KEY>
GVDMJXQHPUYPHP-FYQPLNBISA-N

> <FORMULA>
C20H22O2

> <MOLECULAR_WEIGHT>
294.394

> <EXACT_MASS>
294.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.611957095875056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.406068974666666

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.399148350515308

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.57471879920271

> <JCHEM_PKA_STRONGEST_BASIC>
-1.672287846725102

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
89.12449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
planor

> <JCHEM_VEBER_RULE>
1

$$$$