16218942
  -OEChem-03101014062D

 21 19  0     1  0  0  0  0  0999 V2000
    1.7690    7.0369    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.5369    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    1.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    2.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    7.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16218942

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
145

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjhgAYCCABABgAIAACQCAAAAAAAAAAAAIGAAAACAAQAAAADQAABMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-acetoxy-2-amino-propanoic acid hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
3-acetoxy-2-aminopropanoic acid hydrochloride

> <PUBCHEM_IUPAC_NAME>
3-acetyloxy-2-aminopropanoic acid hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-acetyloxy-2-azanyl-propanoic acid hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-acetoxy-2-amino-propionic acid hydrochloride

> <PUBCHEM_NIST_INCHI>
InChI=1S/C5H9NO4.ClH/c1-3(7)10-2-4(6)5(8)9;/h4H,2,6H2,1H3,(H,8,9);1H

> <PUBCHEM_NIST_INCHIKEY>
MGQOSZSPKMBSRW-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
183.029836

> <PUBCHEM_MOLECULAR_FORMULA>
C5H10ClNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
183.5902

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC(C(=O)O)N.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCC(C(=O)O)N.Cl

> <PUBCHEM_CACTVS_TPSA>
89.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
183.029836

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  6  3

$$$$

