164838
  -OEChem-03272014123D

 58 61  0     1  0  0  0  0  0999 V2000
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    5.8656   -0.3715    2.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6692    0.5861   -0.5678 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2957    1.6341    0.0244 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4643   -0.7683   -0.6089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7990   -2.1751   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -2.1079   -0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6886   -1.9111   -1.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3756    1.5841    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9915   -1.1533    0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    1.2786    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428    0.4048    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9856   -0.1059    1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8035   -2.9139   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   -2.4451    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2538   -2.8471   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.7113   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    1.5495    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1107    0.6195   -2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02900

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-16,18,22,24,26H,3-11H2,1-2H3/t12-,14+,15+,16+,18-,19+,20+,21+/m1/s1

> <INCHI_KEY>
ACSFOIGNUQUIGE-AIPUTVCKSA-N

> <FORMULA>
C21H32O5

> <MOLECULAR_WEIGHT>
364.4758

> <EXACT_MASS>
364.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.747531365660699e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
40.09860734946175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,5aR,9aS,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.3210007696666675

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.871227834720528

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.586210050417378

> <JCHEM_PKA_STRONGEST_BASIC>
-2.842415800615454

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
96.57329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5α-dihydronorethisterone

> <JCHEM_VEBER_RULE>
0

$$$$