Database of molecules

602
  -OEChem-02071215132D

 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
    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
    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
    5.6720    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
602

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
61.8

> <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-azanylpropanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminopropionic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
QNAYBMKLOCPYGJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-3

> <PUBCHEM_EXACT_MASS>
89.047678

> <PUBCHEM_MOLECULAR_FORMULA>
C3H7NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
89.09318

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

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

> <PUBCHEM_CACTVS_TPSA>
63.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
89.047678

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  3  3

$$$$
Database of molecules

Author: Jaroslav Oľha
