53981275
  -OEChem-06282409282D

 17 17  0     0  0  0  0  0  0999 V2000
    3.6711    2.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724    1.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -2.4328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -0.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -0.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    1.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -0.5309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    0.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    1.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    0.4819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -3.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355    3.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53981275

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
128

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAYCAAACAjBlgQsiBACAgCqART3SAAABAQgkgAQMAEwcAgAYBIAkQCAQAAEgAAAQAC8EQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2H-triazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2H-triazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2<I>H</I>-triazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-(2H-triazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2H-1,2,3-triazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2H-triazol-4-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H7N3O2/c9-5(10)2-1-4-3-6-8-7-4/h3H,1-2H2,(H,9,10)(H,6,7,8)

> <PUBCHEM_IUPAC_INCHIKEY>
JYKLORHRQMBGDN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
141.053826475

> <PUBCHEM_MOLECULAR_FORMULA>
C5H7N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
141.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NNN=C1CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NNN=C1CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
141.053826475

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  8  8
4  5  8
5  9  8
8  9  8

$$$$
