119205
  -OEChem-10051720303D

 48 50  0     1  0  0  0  0  0999 V2000
    3.9499   -2.3597    0.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876   -0.7059   -1.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221   -2.3076    0.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485    4.3965   -0.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2646   -0.4237   -1.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914    3.9305    1.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -1.7848    0.5272 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3948   -0.6070   -0.1659 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8980   -2.5865    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -2.6063   -0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    0.5745    0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7165   -1.1979   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   -2.0249   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250    1.4723    0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -2.4383    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   -1.0861   -1.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    2.5276   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    1.2296    1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023   -1.9007   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    3.3588    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729   -0.5486   -1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526    2.0612    1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247   -0.9559   -1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    3.1257    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5111   -3.2764    1.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372    4.1336   -2.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827   -1.4984    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -0.2911   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -2.2320    2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003   -3.6599    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703   -3.6351   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909   -2.7073   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845    1.1721    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243    0.2442    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928   -3.1724    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -0.7723   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    2.7107   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    0.4135    2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402    0.1848   -2.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062    1.8754    2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8678   -0.8172   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    4.6375    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919   -2.8878    2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861   -4.2239    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369   -3.4831    2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910    3.3920   -2.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910    5.0651   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    3.7818   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 23  1  0  0  0  0
  5 41  1  0  0  0  0
  6 24  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 29  1  0  0  0  0
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 11 34  1  0  0  0  0
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 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04200

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1

> <INCHI_KEY>
MATGKVZWFZHCLI-LSDHHAIUSA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.3851

> <EXACT_MASS>
358.141638436

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0033924201943305466

> <JCHEM_AVERAGE_POLARIZABILITY>
36.8600588964603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.2917825110000005

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.246760875760991

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.644700805894656

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5896887507776425

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
95.6344

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$