46937048
  -OEChem-10051720563D

 44 46  0     1  0  0  0  0  0999 V2000
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   -4.8715    0.1251   -0.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    0.2385    0.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040   -0.4964    0.3175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1159    0.1463   -1.0073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6243    0.5246   -0.8231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4959    1.6390    0.2618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5370    0.5943    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1685    1.2596    1.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -0.7606   -0.4668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6989   -1.6977    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602   -0.9839    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329   -0.7164   -2.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343    2.9861   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -0.4966   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990    0.0088   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364   -0.7550    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.2555   -1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5975   -0.5083    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593   -0.0031    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6894    1.0622   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    0.9313   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664    1.8166    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    1.3916    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402    0.1681    2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098    0.5881    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747    2.1458    2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939   -1.5063   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249   -2.5255   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -2.0898    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871   -1.7597   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4007   -1.3942    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3989   -0.7961   -2.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   -0.2580   -3.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416   -1.7312   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    3.7836    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818    3.2494   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211    2.9872   -0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7882   -0.1945   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505    0.2061   -2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -1.1429    1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488    0.6473   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528   -0.7124    2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9327    0.0034    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
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  4  8  1  0  0  0  0
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  5  6  1  0  0  0  0
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  6  7  1  0  0  0  0
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 19 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07087

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C)CC[C@]2(CO)CO[C@]([H])(C3=CC=C(O)C=C3)[C@@]1([H])[C@@]2([H])C

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O3/c1-11-7-8-17(9-18)10-20-16(15(11)12(17)2)13-3-5-14(19)6-4-13/h3-6,11-12,15-16,18-19H,7-10H2,1-2H3/t11-,12+,15+,16+,17-/m0/s1

> <INCHI_KEY>
YMSZEVAWRFDVQX-GHVWTTSJSA-N

> <FORMULA>
C17H24O3

> <MOLECULAR_WEIGHT>
276.3707

> <EXACT_MASS>
276.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0033598224264664448

> <JCHEM_AVERAGE_POLARIZABILITY>
31.243865230416606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R,2S,5S,8S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]nonan-2-yl]phenol

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.837646733333333

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.031063969369189

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.47222325173407

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785213144393124

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
78.43020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$