Mrv1652306242105363D          

 42 42  0  0  0  0            999 V2000
   -6.0612    1.0294   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2575    0.2731    0.4205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2583   -0.7683    0.7366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8531   -0.4132    0.9104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1051    0.2129   -0.1866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6456    0.4919    0.1995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8871   -0.7375    0.5639 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5104   -0.2718    0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215    0.1932    1.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334   -0.4287   -0.1608 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8201    0.0646    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724    0.5211    1.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726    0.0322   -0.4901 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164    0.5214    0.0213 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2362   -0.6092    0.0155 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1278   -0.2592   -1.1533 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0816    1.1500   -1.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8170    1.5780   -0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183    2.6718   -1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6755    2.0549   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4618    0.4581   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0558    1.1905   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2424   -0.2816    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4837    0.9533    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6546   -1.3332    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3407   -1.5451   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658   -1.3152    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792    0.2774    1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777   -0.4284   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670    1.2088   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577    1.1633    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504    1.0254   -0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573   -1.2564    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531   -1.4723   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876   -1.5176   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    0.0408   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8834   -0.3482   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049    0.8814    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -1.5714   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -0.6637    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1433   -0.6121   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6923   -0.6125   -2.1138 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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 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  2  0  0  0  0
 18 14  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  1  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022622

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C([H])([H])C(=O)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/C14H23NO4/c1-2-3-4-5-6-7-11(16)10-13(17)15-12-8-9-19-14(12)18/h12H,2-10H2,1H3,(H,15,17)/t12-/m0/s1

> <INCHI_KEY>
KYGIKEQVUKTKRR-LBPRGKRZSA-N

> <FORMULA>
C14H23NO4

> <MOLECULAR_WEIGHT>
269.341

> <EXACT_MASS>
269.162708225

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.073022598763202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.062889326

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.29876514259596

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.29682739370338

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9103330544130395

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
70.3851

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0022622

> <GENERIC_NAME>
N-(3-oxodecanoyl)-L-homoserine lactone

$$$$