Mrv1652306192123003D          

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   -1.7055   -3.5739    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511   -0.8064   -1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6253   -3.0363   -2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8706   -3.2293   -3.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0669   -0.9759   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0029367

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C(=C1O[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O3/c1-15(2)6-5-7-16(15,3)12-8-11(10-19-4)9-13(17)14(12)18/h8-9,17-18H,5-7,10H2,1-4H3/t16-/m1/s1

> <INCHI_KEY>
WBWSSBOUYGDHAI-MRXNPFEDSA-N

> <FORMULA>
C16H24O3

> <MOLECULAR_WEIGHT>
264.365

> <EXACT_MASS>
264.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.960895916706225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(methoxymethyl)-3-[(1S)-1,2,2-trimethylcyclopentyl]benzene-1,2-diol

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.799425823333334

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.07324278163884

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.449329297842727

> <JCHEM_PKA_STRONGEST_BASIC>
-4.132338996627516

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
76.6763

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(methoxymethyl)-3-[(1S)-1,2,2-trimethylcyclopentyl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0029367

> <GENERIC_NAME>
12-methoxyherbertene-1,2-diol

$$$$