5991
  -OEChem-10051719273D

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   -0.0661   -0.8643   -0.1173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7375    0.1400   -0.2097 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6102    0.4559    0.3603 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.0745    1.6968   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5960   -2.0468    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889    0.3105   -2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    0.3961    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -2.1623    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934   -0.8471    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0856    0.5812    1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    1.5682    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933   -0.8862    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932    1.5150    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386    0.2882   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    0.9396    2.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -0.6191    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -0.9951   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2982    2.6144    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00977

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BFPYWIDHMRZLRN-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])C=C(O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O2/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/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1

> <INCHI_KEY>
BFPYWIDHMRZLRN-SLHNCBLASA-N

> <FORMULA>
C20H24O2

> <MOLECULAR_WEIGHT>
296.4034

> <EXACT_MASS>
296.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004706952471569205

> <JCHEM_AVERAGE_POLARIZABILITY>
34.53354161278887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.897353088000001

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.594918895355708

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.327053739938252

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6637824751718562

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
87.3745

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$