Mrv1652306242107383D          

 49 49  0  0  0  0            999 V2000
   -4.0713   -2.0699    3.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993   -1.8554    1.7074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7337   -2.7050    0.7969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2014   -2.5392   -0.6131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1337   -1.1358   -1.1182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6825   -0.6750   -1.0528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5643    0.7327   -1.5521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1156    1.1813   -1.4724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2576    0.2910   -2.3165 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1734    0.7471   -2.2707 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6808    0.6973   -0.8741 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1100    1.1164   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6761    1.4447   -1.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    1.1427    0.4718 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818    1.5623    0.4850 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4367    2.6838    1.4385 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3839    2.0848    2.4490 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2578    0.6955    2.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.3873    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2188   -0.6178    0.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1996   -3.1540    3.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9658   -1.8637    3.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5717   -1.4148    3.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6327   -2.2425    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5233   -0.8024    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384   -3.7807    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971   -2.4274    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   -3.1911   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2674   -2.8775   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8068   -0.4345   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157   -1.1455   -2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -1.4038   -1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -0.7057   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    0.8589   -2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    1.4391   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460    1.1821   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550    2.2128   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586    0.2794   -3.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348   -0.7676   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    1.7668   -2.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    0.0383   -2.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    1.4447   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062   -0.3007   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905    0.8617    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786    1.8042   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218    3.5551    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203    3.1008    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1689    2.4435    3.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4293    2.3555    2.1782 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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  6  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010497

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-11-15(18)17-14-12-13-20-16(14)19/h14H,2-13H2,1H3,(H,17,18)/t14-/m0/s1

> <INCHI_KEY>
WILLZMOKUUPJSL-AWEZNQCLSA-N

> <FORMULA>
C16H29NO3

> <MOLECULAR_WEIGHT>
283.412

> <EXACT_MASS>
283.214743798

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
33.52646786267584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3S)-2-oxooxolan-3-yl]dodecanamide

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
3.6193100173333344

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.613445975272043

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3357020593671747

> <JCHEM_POLAR_SURFACE_AREA>
55.4

> <JCHEM_REFRACTIVITY>
78.89389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S)-2-oxooxolan-3-yl]dodecanamide

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0010497

> <GENERIC_NAME>
(S)-N-dodecanoyl-HSL

$$$$