673
  -OEChem-02210610532D

 16 15  0     0  0  0  0  0  0999 V2000
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
673

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwYsAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIAADBAAAACAIEgAACAAOQAAAIAAAACAAAAACIAAAAAAIAACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-dimethylaminoacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-dimethylaminoacetic acid

> <PUBCHEM_IUPAC_NAME>
2-dimethylaminoacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-dimethylaminoethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-dimethylaminoacetic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)/f/h6H

> <PUBCHEM_CACTVS_XLOGP>
-0.298

> <PUBCHEM_OPENEYE_MF>
C4H9NO2

> <PUBCHEM_OPENEYE_MW>
103.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
40.54

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
212878

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
001118689

> <PUBCHEM_SUBSTANCE_SYNONYM>
(Dimethylamino)acetic acid
1118-68-9
17647-86-8
18319-88-5
2491-06-7
4-04-00-02365 (Beilstein Handbook Reference)
BRN 1700261
Dimethylglycine
EINECS 214-267-8
Glycine, N,N-dimethyl-
N,N-Dimethylaminoacetic acid
N,N-Dimethylglycine
N-Methylsarcosine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
1118-68-9
17647-86-8
18319-88-5
2491-06-7

> <PUBCHEM_XREF_EXT_ID>
001118689

> <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=001118689

> <PUBCHEM_CID_ASSOCIATIONS>
673  1

$$$$