104845
  -OEChem-10051722113D

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    5.5061   -0.1432   -0.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    1.0356   -0.2640 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4291    1.0705    0.3685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7064   -0.2561    0.2129 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2958   -0.1489   -0.0208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1718   -0.3433   -0.3468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9093    0.9696    0.0852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7684    2.2981    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    0.2384    0.6977 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3380    2.2602    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -1.4080    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062    2.2342   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935   -1.4915   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443   -1.5315    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    1.7543    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002    0.9754   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640   -0.5155   -1.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172   -0.3013   -1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427   -1.5469   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1356   -0.2286    0.2958 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8184   -0.5214    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1554   -1.7684    1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    1.0148   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    1.0587    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936   -0.1999    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702    1.0186    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    3.1830   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4996    0.0944    1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    3.1417    0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    2.5436   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5590   -1.4060    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588   -2.3103    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414    3.1241   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220    2.2796   -1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270   -1.4931    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275   -2.4922   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506    2.0138   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    2.2503    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8580    1.8973    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209    0.9902   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047    0.2730   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1712   -0.5046   -2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127    0.5682   -1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391   -1.1775   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797   -0.4500   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11371

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C(=O)C[C@]12C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1

> <INCHI_KEY>
DUHUCHOQIDJXAT-OLVMNOGESA-N

> <FORMULA>
C21H32O3

> <MOLECULAR_WEIGHT>
332.484

> <EXACT_MASS>
332.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.64464482367664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5R,7S,10S,11S,14S,15S)-14-acetyl-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.0636873906666677

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.341949025949692

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.29638219625436

> <JCHEM_PKA_STRONGEST_BASIC>
-1.356961632571331

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
93.57399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alfaxalone

> <JCHEM_VEBER_RULE>
0

$$$$