Mrv0541 08291401302D          

 22 21  0  0  1  0            999 V2000
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -0.6039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0487    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  3  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  3  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 17 19  1  1  0  0  0
 20 11  1  0  0  0  0
 21 14  1  0  0  0  0
 17 22  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM003097

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCC)=C(/[H])[C@]([H])(O)C#CC#CCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O2/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18/h11,14,17-19H,2-6,8,10,13,16H2,1H3/b14-11-/t17-/m0/s1

> <INCHI_KEY>
OZXJUTMPBYVTKB-IFCKCIONSA-N

> <FORMULA>
C17H26O2

> <MOLECULAR_WEIGHT>
262.3871

> <EXACT_MASS>
262.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.6546254351412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8S,9Z)-heptadec-9-en-4,6-diyne-1,8-diol

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.317302656666667

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.461958735602522

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.594019941699791

> <JCHEM_PKA_STRONGEST_BASIC>
-2.162998234379139

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
83.1488

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S,9Z)-heptadec-9-en-4,6-diyne-1,8-diol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4137

> <NAME>
Virol B

> <SYNONYMS>
(8S,9Z)-9-Heptadecene-4,6-diyne-1,8-diol; Virol b

> <TYPES>
Organic Compound; Plant Toxin; Natural Compound; PFAS; Phytotoxin

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