Mrv1652306242107383D          

 55 55  0  0  0  0            999 V2000
   -5.8422    2.4042    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1289    1.8148   -1.2201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3387    0.5303   -1.4138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7208   -0.4742   -0.3481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9525   -1.7460   -0.5228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4612   -1.5496   -0.4309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0400   -0.9853    0.9025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5216   -0.8366    0.8644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9840   -0.2834    2.1372 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5160   -0.1336    2.0373 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1342   -1.4720    1.7899 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6322   -1.3470    1.7464 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0444   -0.4259    0.6392 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5237   -0.3542    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925   -1.0008    1.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580    0.4552   -0.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124    0.5435   -0.3918 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0251    0.1565   -1.8073 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6702    1.4161   -2.5704 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7037    2.4752   -1.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0401    1.9762   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5839    2.5507    0.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442    2.6164    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1952    1.8138    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3532    3.4089    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1994    1.5335   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8272    2.5459   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5581    0.0747   -2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    0.8001   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7958   -0.7098   -0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5652   -0.1037    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2604   -2.5030    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1647   -2.1228   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954   -2.5563   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477   -0.9201   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588   -1.6085    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    0.0116    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -1.8716    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686   -0.1626    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767    0.6626    2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549   -1.0062    2.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    0.3799    2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007    0.5030    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857   -2.2192    2.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -1.8931    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -0.9583    2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435   -2.3712    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    0.5897    0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104   -0.7781   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6148    1.0086   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0937   -0.0656    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1136   -0.0355   -1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4400   -0.7231   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6705    1.3169   -3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264    1.6286   -3.3508 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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 17  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  1  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010498

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h16H,2-15H2,1H3,(H,19,20)/t16-/m0/s1

> <INCHI_KEY>
ZQAYHOXXVBVXPZ-INIZCTEOSA-N

> <FORMULA>
C18H33NO3

> <MOLECULAR_WEIGHT>
311.466

> <EXACT_MASS>
311.246043927

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
37.55336135380411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
4.508447347333333

> <ALOGPS_LOGS>
-5.23

> <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>
88.09589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0010498

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

$$$$