53959517
  -OEChem-06282409282D

 20 20  0     0  0  0  0  0  0999 V2000
    4.2589    2.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766    2.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -2.2819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -2.8697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711    2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    0.8377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    0.0450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -0.9678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108   -0.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085    0.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918    1.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -0.8293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -3.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067    3.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53959517

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAYCAAACAjBlgQsiBACAgCqART3SAAABAQgkgAQMAEwcAgAYBIAkQCAQAAEgAAAQAGYWQEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H9N3O2/c10-6(11)3-1-2-5-4-7-9-8-5/h4H,1-3H2,(H,10,11)(H,7,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
JJYUJRZNPOGWAM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
155.069476538

> <PUBCHEM_MOLECULAR_FORMULA>
C6H9N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
155.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NNN=C1CCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NNN=C1CCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
155.069476538

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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  9  8
4  5  8
5  10  8
9  10  8

$$$$
