Mrv0541 05061306372D          

 20 19  0  0  0  0            999 V2000
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2546   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5401   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256    0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  3  0  0  0  0
 12  9  3  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027015

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCC(O)C(O)CC#CC#CC(O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h15-20H,3-7,10,13-14H2,1-2H3

> <INCHI_KEY>
ZEWGSHDZCDJZJF-UHFFFAOYSA-N

> <FORMULA>
C17H28O3

> <MOLECULAR_WEIGHT>
280.4024

> <EXACT_MASS>
280.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.648521150241805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
heptadeca-4,6-diyne-3,9,10-triol

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.498373336

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.206091945236434

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.527892068015923

> <JCHEM_PKA_STRONGEST_BASIC>
-3.158031847000964

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
83.28849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptadeca-4,6-diyne-3,9,10-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dihydropanaxacol

> <CAS>
113122-25-1

$$$$