11953814
  -OEChem-05302104292D

 49 48  0     1  0  0  0  0  0999 V2000
    8.0622    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5263   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1603    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6972    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4703    1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6233    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6233   -0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8503   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6972   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 18  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
11953814

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
291

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACBThgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAACABYAgAAHAAAFIAAQAAGsyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R)-3-octanoyloxy-4-(trimethylammonio)butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(3R)-3-(1-oxooctoxy)-4-(trimethylammonio)butanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>)-3-octanoyloxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_NAME>
(3R)-3-octanoyloxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R)-3-octanoyloxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R)-3-caprylyloxy-4-(trimethylammonio)butyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CXTATJFJDMJMIY-CYBMUJFWSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
287.20965841

> <PUBCHEM_MOLECULAR_FORMULA>
C15H29NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
287.39

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.20965841

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  5

$$$$
