Mrv1652307171819502D          

 19 18  0  0  0  0            999 V2000
   -4.5070   -0.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925   -0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781   -0.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491   -0.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -0.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289    0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202   -0.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232   -0.1758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4943   -0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095    0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087   -0.5883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    0.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943    0.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    1.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    0.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    0.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 10 13  1  6  0  0  0
 13 11  2  0  0  0  0
 14  9  2  0  0  0  0
 11 15  1  4  0  0  0
 16 12  2  0  0  0  0
 17  7  1  0  0  0  0
 17 12  1  0  0  0  0
 10 19  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0062568

> <DATABASE_NAME>
bmdb

> <SMILES>
C.[H][C@@]1(CCOC1=O)N=C(O)CC(=O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO4.CH4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16;/h10H,2-8H2,1H3,(H,13,15);1H4/t10-;/m0./s1

> <INCHI_KEY>
SWKRHSQXSYMFTN-PPHPATTJSA-N

> <FORMULA>
C13H23NO4

> <MOLECULAR_WEIGHT>
257.33

> <EXACT_MASS>
257.162708225

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
25.617914936089484

> <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]octanimidic acid; methane

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.9933561229999999

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.923980994559518

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8033454652962115

> <JCHEM_PKA_STRONGEST_BASIC>
1.1659573063242579

> <JCHEM_POLAR_SURFACE_AREA>
75.96

> <JCHEM_REFRACTIVITY>
61.70480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
OOHL; methane

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062568

> <GENERIC_NAME>
N-(3-oxo-octanoyl)-homoserine lactone

$$$$