1145
  -OEChem-02040816092D

 14 13  0     0  0  0  0  0  0999 V2000
    3.7321    0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.5560    0.0000 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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1145

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
28.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBCIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAFAAEAAAAAAAAAAQCAAMQAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-dimethylmethanamine oxide

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-dimethylmethanamine oxide

> <PUBCHEM_IUPAC_NAME>
N,N-dimethylmethanamine oxide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-dimethylmethanamine oxide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N,N-dimethylmethanamine oxide

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H9NO/c1-4(2,3)5/h1-3H3

> <PUBCHEM_CACTVS_XLOGP>
-0.1

> <PUBCHEM_EXACT_MASS>
75.068414

> <PUBCHEM_MOLECULAR_FORMULA>
C3H9NO

> <PUBCHEM_MOLECULAR_WEIGHT>
75.10966

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

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

> <PUBCHEM_CACTVS_TPSA>
23.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
75.068414

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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_SUBSTANCE_ID>
8145458

> <PUBCHEM_SUBSTANCE_VERSION>
6

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEBI

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEBI:15724

> <PUBCHEM_SUBSTANCE_SYNONYM>
(CH3)3NO
1184-78-7
CHEBI:15724
N(CH3)3O
N,N-dimethylmethanamine oxide
TMAO
Trimethylamine N-oxide
Trimethylaminoxid
trimethylamine oxide
trimethyloxamine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
1184-78-7

> <PUBCHEM_XREF_EXT_ID>
CHEBI:15724

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ebi.ac.uk/chebi/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15724

> <PUBCHEM_CID_ASSOCIATIONS>
1145  1

$$$$