59247844
  -OEChem-05142409172D

 23 23  0     0  0  0  0  0  0999 V2000
    2.4067    3.8970    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   -2.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688   -1.0870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    0.4519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778   -0.4992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    1.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598   -0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688   -2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    1.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504    0.8149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018    1.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185    2.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702   -0.6908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582   -1.9793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568   -2.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    3.3301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    2.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718   -3.8970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  7  8  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  2  0  0  0  0
 10 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59247844

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
179

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMQAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHwAICAAACAjBlgQsiBIIAgCqART3TAAABAQxkgAQUAC4cAgCYAJAkSCUAAAAgADQQAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(3-fluoropropyl)triazol-1-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(3-fluoropropyl)-1-triazolyl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(3-fluoropropyl)triazol-1-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[4-(3-fluoropropyl)triazol-1-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(3-fluoranylpropyl)-1,2,3-triazol-1-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(3-fluoropropyl)triazol-1-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H10FN3O2/c8-3-1-2-6-4-11(10-9-6)5-7(12)13/h4H,1-3,5H2,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
ZJBYVUMAIHLIBC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
187.07570473

> <PUBCHEM_MOLECULAR_FORMULA>
C7H10FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
187.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(N=NN1CC(=O)O)CCCF

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(N=NN1CC(=O)O)CCCF

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
187.07570473

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
4  10  8
4  6  8
5  6  8
5  9  8
9  10  8

$$$$