774
  -OEChem-05302104122D

 17 17  0     0  0  0  0  0  0999 V2000
    5.9150   -0.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.1795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150    1.0794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    0.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664   -0.5624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460   -0.7281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    0.8702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.0359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150   -1.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0506    1.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3137   -0.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318   -0.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
774

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
64.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjAAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAAQAAAACAjBFgQtkBbJkACgARRnZAAAgC2xEqABUYA4cAiAaABAyQEUAAAIEAJAQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1H-imidazol-5-yl)ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1H-imidazol-5-yl)ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1<I>H</I>-imidazol-5-yl)ethanamine

> <PUBCHEM_IUPAC_NAME>
2-(1H-imidazol-5-yl)ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1H-imidazol-5-yl)ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1H-imidazol-5-yl)ethylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)

> <PUBCHEM_IUPAC_INCHIKEY>
NTYJJOPFIAHURM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.7

> <PUBCHEM_EXACT_MASS>
111.079647300

> <PUBCHEM_MOLECULAR_FORMULA>
C5H9N3

> <PUBCHEM_MOLECULAR_WEIGHT>
111.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(NC=N1)CCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(NC=N1)CCN

> <PUBCHEM_CACTVS_TPSA>
54.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
111.079647300

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
1  5  8
1  8  8
3  7  8
3  8  8
5  7  8

$$$$
