3614
  -OEChem-05302104142D

 20 20  0     0  0  0  0  0  0999 V2000
    3.8854   -1.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854   -0.2796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    2.2520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854   -0.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    0.8761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    0.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184    1.0963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    1.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868   -1.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841   -1.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654   -2.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -3.4384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054   -2.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688    2.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  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  7  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3614

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
84.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjAAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAAQAAAACAjBFgQvkBdMEACgARRnZAAAgC0xEqABUIA4cAiAaABAyQEUAAAIEAJAQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-methylimidazol-4-yl)ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-methyl-4-imidazolyl)ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1-methylimidazol-4-yl)ethanamine

> <PUBCHEM_IUPAC_NAME>
2-(1-methylimidazol-4-yl)ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1-methylimidazol-4-yl)ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-methylimidazol-4-yl)ethylamine

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

> <PUBCHEM_IUPAC_INCHIKEY>
FHQDWPCFSJMNCT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
125.095297364

> <PUBCHEM_MOLECULAR_FORMULA>
C6H11N3

> <PUBCHEM_MOLECULAR_WEIGHT>
125.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=C(N=C1)CCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=C(N=C1)CCN

> <PUBCHEM_CACTVS_TPSA>
43.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
125.095297364

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  7  8
1  8  8
2  5  8
2  8  8
5  7  8

$$$$
