68873
  -OEChem-10051719353D

 57 63  0     1  0  0  0  0  0999 V2000
    4.2640    0.5688    0.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4716    1.1752    0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7835    0.5926   -0.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -0.7451   -0.3565 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8716   -1.9637   -0.2316 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2859   -1.4628   -0.1843 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8068    0.4523    0.2345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4400   -0.7959    0.1470 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2705    0.0742   -0.1946 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7480   -2.3284    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012   -1.9752   -0.4062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1667    0.5230   -0.2878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6934   -1.8894   -0.5866 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1533    1.7015   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224   -2.7654    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469    0.5711    0.2590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3366    1.8084   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284    0.6199   -1.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371   -0.6568   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    0.6526    1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535    1.8504   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375    0.6071   -1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    0.5922    1.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288    0.8327    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7673   -0.5967   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8330    1.9201    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5557    0.6372   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -0.5988   -1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -2.7399   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200   -1.9108   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176   -0.8968    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -1.9412    1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080   -3.3523    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -2.5119   -1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    0.4806   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797   -2.3980   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    1.6658   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800    2.6125   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311   -2.4687    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -3.8383    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    2.0908    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580    2.6467   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    1.6640   -1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    0.0473   -2.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346    1.6468    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7397    0.5899    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623   -0.0485    2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    1.8922   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734    2.7544    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927    1.4113   -2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676   -0.3589   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428    1.5144    2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023    0.5304    2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -0.2454    2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3004    2.7292   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9703    2.1378    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 24  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB01395

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1

> <INCHI_KEY>
METQSPRSQINEEU-HXCATZOESA-N

> <FORMULA>
C24H30O3

> <MOLECULAR_WEIGHT>
366.4932

> <EXACT_MASS>
366.219494826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.899983570573981e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
41.812212285383524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.0^{2,4}.0^{5,10}.0^{14,19}.0^{16,18}]nonadecane-15,2'-oxolan]-5-ene-5',7-dione

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
3.3667613656666666

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.52193168286149

> <JCHEM_PKA_STRONGEST_BASIC>
-4.952565524845618

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
101.67719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$