288
  -OEChem-02210610392D

 26 25  0     1  0  0  0  0  0999 V2000
    2.0000   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2220    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3660    1.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2220    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7220    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.8149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.7780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -0.9540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  2   2   1  10  -1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
288

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwYsAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIAADhFAgACAIGgAACAAOQAAAIAAAACAAAAAAIAQAAEAIAAACAABQFAEAEABAAIAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-4-trimethylammonio-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-4-trimethylammonio-butanoate

> <PUBCHEM_IUPAC_NAME>
3-hydroxy-4-trimethylammonio-butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-hydroxy-4-trimethylammonio-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-4-trimethylammonio-butanoate

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3

> <PUBCHEM_OPENEYE_MF>
C7H15NO3

> <PUBCHEM_OPENEYE_MW>
161.199

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

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

> <PUBCHEM_CACTVS_TPSA>
60.36

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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_SUBSTANCE_ID>
213730

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000461063

> <PUBCHEM_SUBSTANCE_SYNONYM>
(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt
461-06-3
Carnitina [INN-Spanish]
Carnitine
Carnitine [INN]
Carnitinum [INN-Latin]

> <PUBCHEM_GENERIC_REGISTRY_NAME>
461-06-3

> <PUBCHEM_XREF_EXT_ID>
000461063

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000461063

> <PUBCHEM_CID_ASSOCIATIONS>
288  1
85  3

> <PUBCHEM_BONDANNOTATIONS>
6  7  3

$$$$