912
  -OEChem-10111523242D

 20 20  0     0  0  0  0  0  0999 V2000
    6.2633    0.1795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.0794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -0.7281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577   -0.5624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033    1.0359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237    0.8702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922   -0.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    1.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4213    0.3878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672    1.2634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916    1.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.0632    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 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
912

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
74.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjAAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAAQAAAACAjBFgQvkBbJkACgARRnZAAAgC2xEqABUYA4cAiAaABAyQEUAAAIEAJAQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1H-imidazol-5-yl)ethyl-methyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
PHSPJQZRQAJPPF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.2

> <PUBCHEM_EXACT_MASS>
125.095297

> <PUBCHEM_MOLECULAR_FORMULA>
C6H11N3

> <PUBCHEM_MOLECULAR_WEIGHT>
125.17164

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNCCC1=CN=CN1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNCCC1=CN=CN1

> <PUBCHEM_CACTVS_TPSA>
40.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
125.095297

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  6  8
2  9  8
3  7  8
3  9  8
6  7  8

$$$$