16750074
  -OEChem-10051721263D

 39 42  0     1  0  0  0  0  0999 V2000
    0.1450   -1.1457    0.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206    0.9187   -0.8407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1111   -0.3240    0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662    1.2583   -0.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5612    1.2943   -0.6723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0043    1.7190    1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368    2.5297    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    2.4670    1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   -0.1343   -0.6016 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2513    0.0032   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145   -1.1236    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -0.1847   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -0.1017   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641   -2.3033    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8850    0.1248   -1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -0.5410    0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955   -1.2857   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537   -2.3834    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632    0.0781   -1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8914   -0.5876    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7663   -0.2781    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546    2.0081   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919    1.4380   -1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001    0.8868    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716    2.3710    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194    3.4319   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144    2.6123    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    1.9128    2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157    3.4657    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372   -0.3939   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.1677    0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054    0.4060   -2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536   -0.7860    1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3776   -1.3701   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -3.3039    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560    0.6533   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9398    0.3207   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708   -0.8664    2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2810   -0.5881    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 36  1  0  0  0  0
  3 21  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
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  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
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 11 14  2  0  0  0  0
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 20 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08737

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCC[C@]1([H])[C@@]([H])(OC1=CC=CC(O)=C21)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O3/c19-12-9-7-11(8-10-12)18-14-4-1-3-13(14)17-15(20)5-2-6-16(17)21-18/h2,5-10,13-14,18-20H,1,3-4H2/t13-,14+,18+/m1/s1

> <INCHI_KEY>
FSYFYSFYUHBIHE-GLJUWKHASA-N

> <FORMULA>
C18H18O3

> <MOLECULAR_WEIGHT>
282.3337

> <EXACT_MASS>
282.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005482131801510359

> <JCHEM_AVERAGE_POLARIZABILITY>
30.04271898517542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,6S,7R)-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-13-ol

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
4.109975950666666

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.09203598737732

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.352741527635903

> <JCHEM_PKA_STRONGEST_BASIC>
-4.89133676527958

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
80.4954

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$