12602975
  -OEChem-04262410152D

 14 13  0     0  0  0  0  0  0999 V2000
    5.1350   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12602975

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
30.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAQAAAACADBAAQCAABAAACAACBCAACAAAAAAAAICIAAAAAAAAAAAQAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-but-2-en-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-buten-1-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-but-2-en-1-amine

> <PUBCHEM_IUPAC_NAME>
(Z)-but-2-en-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-but-2-en-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(Z)-but-2-enyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H9N/c1-2-3-4-5/h2-3H,4-5H2,1H3/b3-2-

> <PUBCHEM_IUPAC_INCHIKEY>
QFUSOYKIDBRREL-IHWYPQMZSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
71.073499291

> <PUBCHEM_MOLECULAR_FORMULA>
C4H9N

> <PUBCHEM_MOLECULAR_WEIGHT>
71.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C\CN

> <PUBCHEM_CACTVS_TPSA>
26

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
71.073499291

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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

$$$$