Mrv0541 05061305392D          

 23 22  0  0  0  0            999 V2000
  -10.5039   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7895   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3605   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6461   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9316   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5026   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  3  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
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 17  2  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046094

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC(O)CC(=O)CCCCCCCCCCCC#C

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h1,19,22H,4-16H2,2H3

> <INCHI_KEY>
HZHSVQVECJXVRP-UHFFFAOYSA-N

> <FORMULA>
C19H32O4

> <MOLECULAR_WEIGHT>
324.455

> <EXACT_MASS>
324.230059512

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.73764236245943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-4-oxoheptadec-16-yn-1-yl acetate

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.120471365333333

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.76739194048016

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.25320552705714

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1194599416799935

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
91.40989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4-oxoheptadec-16-yn-1-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0046094

> <GENERIC_NAME>
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one

$$$$