10245190
  -OEChem-05302104292D

 55 54  0     1  0  0  0  0  0999 V2000
    9.7942    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.5263    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.2583   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8923    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8923   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -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
    7.1962    2.2500    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
    8.0622    1.7500    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
    8.9282    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    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
    9.7942   -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
   11.9248    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4292    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2023    1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3554    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3554   -0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5823   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4292   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -0.6423    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
    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
    7.6636    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.2750    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
    9.3267    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    2.7250    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
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3 20  1  0  0  0  0
  4 20  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 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 20  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  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 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
10245190

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
318

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACBThgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAACABYAgAAHAAAFIAAQAAGsyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-decanoyloxy-4-(trimethylammonio)butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1-oxodecoxy)-4-(trimethylammonio)butanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-decanoyloxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_NAME>
3-decanoyloxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-decanoyloxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-capryloxy-4-(trimethylammonio)butyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
LZOSYCMHQXPBFU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
315.24095853

> <PUBCHEM_MOLECULAR_FORMULA>
C17H33NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
315.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.24095853

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  11  3

$$$$
