36709
  -OEChem-10061700263D

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    0.7370    1.0536    0.2153 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9425    0.2532    0.6962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5371    1.1527   -0.6386 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5703    2.3139    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    1.7964    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789   -1.3530   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2350    0.3368   -1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7909   -0.4574    2.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726   -0.2038    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203   -0.4189   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783    2.0819   -0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4110    0.7204   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169   -1.6941   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525   -1.7421   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2185   -1.9227    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8502   -2.1739    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1504   -0.7419    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    0.7352    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850    1.4629   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216    2.9895    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814    2.8730   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    2.3288    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828    2.0571    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -1.6417    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415   -2.1328   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -2.3521   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080   -1.2667   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -0.4657   -2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038    0.4503   -2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182    1.2615   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852    3.2289   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    2.1737    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983   -0.3402    2.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -0.0280    2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -1.5287    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674    2.1980   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140    2.8807   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099   -2.2880    0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772   -1.9115   -1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117   -1.7692   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13602

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O2/c1-4-20(24)22(3)12-10-19-18-7-5-14-13-15(23)6-8-16(14)17(18)9-11-21(19,22)2/h13,18-19H,4-12H2,1-3H3/t18-,19+,21+,22-/m1/s1

> <INCHI_KEY>
QFFCYTLOTYIJMR-XMGTWHOFSA-N

> <FORMULA>
C22H30O2

> <MOLECULAR_WEIGHT>
326.48

> <EXACT_MASS>
326.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.698159119408615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10S,11S,14S,15S)-14,15-dimethyl-14-propanoyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
4.655870123666668

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.912954267566974

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.004693302989036

> <JCHEM_PKA_STRONGEST_BASIC>
-4.720660540845314

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
97.94149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S,11S,14S,15S)-14,15-dimethyl-14-propanoyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one

> <JCHEM_VEBER_RULE>
1

$$$$