Mrv1652306242104413D          

 45 45  0  0  0  0            999 V2000
   -3.6586    2.2713    1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483    2.1146    0.0720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4289    0.8356    0.1591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5640   -0.3921    0.1127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7698   -0.4521   -1.1877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8994   -1.6963   -1.2235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1526   -1.7165   -2.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505   -1.7131   -2.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070   -1.6902   -1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490   -1.6891   -1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676   -1.6662   -0.3335 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1523   -0.4675   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101    0.3385   -1.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959   -0.2883    0.6845 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485    0.8817    0.6543 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7313    1.6360    1.9509 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0366    1.4165    2.6608 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0049    1.1903    1.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3846    0.5473    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9394   -0.1948   -0.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260    1.3537    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244    2.6846    2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    3.0644    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3854    2.9485    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800    2.2130   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0709    0.7993   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1268    0.8475    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2477   -1.2704    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509   -0.4804    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558    0.4547   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075   -0.4847   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225   -1.7029   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5274   -2.6172   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429   -1.7348   -3.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957   -1.7297   -3.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207   -1.6725   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7216   -1.7060   -2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632   -1.7004    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -2.6044   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853   -0.9680    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337    1.5157   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820    1.2277    2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228    2.7097    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2833    2.3141    3.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9767    0.4996    3.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 15  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  6  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019049

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])C(=O)OC([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO3/c1-2-3-4-5-6-7-8-9-10-11-15(18)17-14-12-13-20-16(14)19/h7-10,14H,2-6,11-13H2,1H3,(H,17,18)/b8-7-,10-9+/t14-/m0/s1

> <INCHI_KEY>
SKZMECPHGLDCRH-HGXHHBJQSA-N

> <FORMULA>
C16H25NO3

> <MOLECULAR_WEIGHT>
279.38

> <EXACT_MASS>
279.183443669

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.23924654256679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,5Z)-N-[(3S)-2-oxooxolan-3-yl]dodeca-3,5-dienamide

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
2.8954667039999995

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.480781945589605

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7624235087699351

> <JCHEM_POLAR_SURFACE_AREA>
55.4

> <JCHEM_REFRACTIVITY>
81.12709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5Z)-N-[(3S)-2-oxooxolan-3-yl]dodeca-3,5-dienamide

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0019049

> <GENERIC_NAME>
N-((3E,5Z)-3,5-dodecadienoyl)homoserine lactone

$$$$