557439
  Mrv1652304062013022D          

 50 49  0  0  0  0            999 V2000
   13.7963   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1237    0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4661    0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1806   -1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8382   -1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516   -1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092   -1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5526    0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8951    0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6947    0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0372    0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6096   -1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2672   -1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226   -1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9802   -1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9817    0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3240    0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0386   -1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6961   -1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513   -1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4106    0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7530    0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393   -0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096102

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C#CC([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-3,6-17H2,1H3

> <INCHI_KEY>
DZJZIJZUKAATIV-UHFFFAOYSA-N

> <FORMULA>
C17H32O

> <MOLECULAR_WEIGHT>
252.4354

> <EXACT_MASS>
252.245315646

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.0827890812699

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptadec-13-yn-1-ol

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
6.169421255666666

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
81.3093

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptadec-13-yn-1-ol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096102

> <GENERIC_NAME>
13-Heptadecyn-1-ol

$$$$