67477110
  -OEChem-05062408392D

 20 20  0     0  0  0  0  0  0999 V2000
    3.9538   -2.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -1.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    1.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.3621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788    0.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    3.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    2.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    1.6762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891    0.1705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772   -1.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757   -1.8083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    2.7835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    3.6021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403    3.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -3.0357    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  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67477110

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
151

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAICAAACAjBlgQuiBIIAgCqART3TAAABAQxkgAQUAC4cAgCYABAgSAUAAAAAADQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-ethyltriazol-1-yl)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-ethyl-1-triazolyl)acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-ethyltriazol-1-yl)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(4-ethyltriazol-1-yl)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-ethyl-1,2,3-triazol-1-yl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-ethyltriazol-1-yl)acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H9N3O2/c1-2-5-3-9(8-7-5)4-6(10)11/h3H,2,4H2,1H3,(H,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
TWORSJYXXPOJBG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
155.069476538

> <PUBCHEM_MOLECULAR_FORMULA>
C6H9N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
155.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CN(N=N1)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CN(N=N1)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
68

> <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  5  8
3  8  8
4  5  8
4  6  8
6  8  8

$$$$