459
  Mrv0541 02241213112D          

 24 26  0  0  0  0            999 V2000
    1.4814    1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382    0.6536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5884    0.2176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1656    0.0519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0726    0.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -0.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -0.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9026   -0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087    0.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540   -1.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -1.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498   -0.7355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1439   -0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357   -1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294   -0.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313   -0.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250    0.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132    1.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574    0.8007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    0.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496   -0.4341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  6  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  1  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4 23  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 24  1  1  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07087

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07087

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(1S,2S,5S,9R)-5-(HYDROXYMETHYL)-8,9-DIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL

$$$$