602
  -OEChem-04260609192D

 13 12  0     1  0  0  0  0  0999 V2000
    5.1350   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCABAAgAIAACQCAAAAAAAAAAAAIGAAAACAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminopropanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminopropanoic acid

> <PUBCHEM_IUPAC_NAME>
2-aminopropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-aminopropanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminopropanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/f/h5H

> <PUBCHEM_CACTVS_XLOGP>
-2.912

> <PUBCHEM_CACTVS_EXACT_MASS>
89.0477

> <PUBCHEM_OPENEYE_MF>
C3H7NO2

> <PUBCHEM_OPENEYE_MW>
89.0932

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

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

> <PUBCHEM_CACTVS_TPSA>
63.32

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
89.0477

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
197348

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000302727

> <PUBCHEM_SUBSTANCE_SYNONYM>
(+-)-2-Aminopropionic acid
(+-)-Alanine
(R,S)-Alanine
(RS)-2-Aminopropionsaeure
302-72-7
AI3-08908
Alanine
Alanine, DL-
D,L-Alanine
DL-2-Aminopropanoic acid
DL-2-Aminopropionic acid
DL-ALANINE
DL-alpha-Alanine
DL-alpha-Aminopropionic acid
EINECS 206-126-4
NSC 7602

> <PUBCHEM_GENERIC_REGISTRY_NAME>
302-72-7

> <PUBCHEM_XREF_EXT_ID>
000302727

> <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=000302727

> <PUBCHEM_CID_ASSOCIATIONS>
602  1

$$$$