20055232
  -OEChem-10051722283D

 44 45  0     1  0  0  0  0  0999 V2000
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    0.8007    1.0428   -1.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    2.0130   -1.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483   -0.9094    0.3498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3304    0.2223   -0.1408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7202   -0.5771    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    1.9008    0.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7395    1.5744    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193    0.7729    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -2.2484   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5994    3.2326    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179   -3.3756    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513   -2.1804   -1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808    0.4113   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282    0.0523   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313    0.8667   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -1.1177    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6891    0.5110    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409   -1.4733    1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438   -0.6590    0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090   -1.0092    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    0.3158   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323   -0.5291   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855   -1.3330    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397    1.9969   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950    2.3651    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521    1.5711    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0753    0.7142    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1616    0.9898    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -2.4740   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6411    3.4816    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701    4.0443    0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894    3.2003    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3706    2.1697   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11201

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O3/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16,18H,8-10H2,1-3H3/t12-,13+,16-/m1/s1

> <INCHI_KEY>
SJOXEWUZWQYCGL-DVOMOZLQSA-N

> <FORMULA>
C17H24O3

> <MOLECULAR_WEIGHT>
276.376

> <EXACT_MASS>
276.172544633

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
31.135933044705073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 2-hydroxybenzoate

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
5.506007674000001

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.716364416890826

> <JCHEM_PKA_STRONGEST_BASIC>
-4.287835199584802

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
79.24820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl 2-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$