239
  -OEChem-02210610192D

 13 12  0     0  0  0  0  0  0999 V2000
    3.4030   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
239

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwQoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEADBAAgACAAEgAACQACQAAAIAAAACAAAAAAAgQAAAAAAAAAAAAgCAEAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-aminopropanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-aminopropanoic acid

> <PUBCHEM_IUPAC_NAME>
3-aminopropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-aminopropanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-aminopropanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)/f/h5H

> <PUBCHEM_CACTVS_XLOGP>
-0.444

> <PUBCHEM_OPENEYE_MF>
C3H7NO2

> <PUBCHEM_OPENEYE_MW>
89.0932

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

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

> <PUBCHEM_CACTVS_TPSA>
63.32

> <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>
151007

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000107959

> <PUBCHEM_SUBSTANCE_SYNONYM>
107-95-9
16690-93-0
2-Carboxyethylamine
3-Aminopropanoic acid
3-Aminopropionsaeure
36321-40-1
39748-53-3
87867-95-6
AI3-18470
Abufene
Alanine, beta-
BETA-ALANINE
EINECS 203-536-5
FEMA No. 3252
NSC 7603
Propanoic acid, 3-amino-
beta-Aminopropionic acid
beta-Aminopropionsaeure

> <PUBCHEM_GENERIC_REGISTRY_NAME>
107-95-9
16690-93-0
36321-40-1
39748-53-3
87867-95-6

> <PUBCHEM_XREF_EXT_ID>
000107959

> <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=000107959

> <PUBCHEM_CID_ASSOCIATIONS>
239  1

$$$$