Mrv1652306031606012D          

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    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0329    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
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 11  3  1  0  0  0  0
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 22 13  1  0  0  0  0
 23 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM042622

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCCOCC(COCCCO)(COCCCO)COCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C17H36O8/c18-5-1-9-22-13-17(14-23-10-2-6-19,15-24-11-3-7-20)16-25-12-4-8-21/h18-21H,1-16H2

> <INCHI_KEY>
AZEOMCMPNPXNDQ-UHFFFAOYSA-N

> <FORMULA>
C17H36O8

> <MOLECULAR_WEIGHT>
368.467

> <EXACT_MASS>
368.241018119

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.608878291476636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3-(3-hydroxypropoxy)-2,2-bis[(3-hydroxypropoxy)methyl]propoxy]propan-1-ol

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-2.6866495900000005

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.72361825418761

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.297649521915329

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4052670589073832

> <JCHEM_POLAR_SURFACE_AREA>
117.84000000000002

> <JCHEM_REFRACTIVITY>
95.36330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-(3-hydroxypropoxy)-2,2-bis[(3-hydroxypropoxy)methyl]propoxy]propan-1-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-[3-(3-hydroxypropoxy)-2,2-bis[(3-hydroxypropoxy)methyl]propoxy]propan-1-ol

$$$$