7345
  -OEChem-02210610042D

 18 17  0     1  0  0  0  0  0999 V2000
    4.2690   -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  3  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
    3.4030    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 O   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   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    0.7869    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
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
7345

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwYsAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEADBKAgACAIEgAACwAKQAQAIAAAAGAAAAACIgQAAAAIAACAAAAAAAEAAAJAAFgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-acetamidopropanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-acetamidopropanoic acid

> <PUBCHEM_IUPAC_NAME>
2-acetamidopropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-acetamidopropanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acetamidopropanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/f/h6,8H

> <PUBCHEM_CACTVS_XLOGP>
-0.432

> <PUBCHEM_OPENEYE_MF>
C5H9NO3

> <PUBCHEM_OPENEYE_MW>
131.13

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

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

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
150408

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000097698

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Acetamidopropionic acid
97-69-8
Acetylalanine
Alanine, N-acetyl-, L- (8CI)
EINECS 202-602-0
L-Alanine, N-acetyl- (9CI)
N-ACETYLALANINE
N-Acetyl-S-alanine
NSC 186892

> <PUBCHEM_GENERIC_REGISTRY_NAME>
97-69-8

> <PUBCHEM_XREF_EXT_ID>
000097698

> <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=000097698

> <PUBCHEM_CID_ASSOCIATIONS>
7345  1

> <PUBCHEM_BONDANNOTATIONS>
2  1  3

$$$$