104682
  -OEChem-06142410182D

 16 16  0     0  0  0  0  0  0999 V2000
    5.1350    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  3  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
104682

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
131

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAQAAAADAiBGAAwwIBAAADAGiRCQAiCAAAgAgAIiAAAZIgIICKAkZGAIABgkAAIyAcQgAAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-ethynylaniline

> <PUBCHEM_IUPAC_CAS_NAME>
3-ethynylaniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-ethynylaniline

> <PUBCHEM_IUPAC_NAME>
3-ethynylaniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-ethynylaniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-ethynylphenyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
NNKQLUVBPJEUOR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.3

> <PUBCHEM_EXACT_MASS>
117.057849228

> <PUBCHEM_MOLECULAR_FORMULA>
C8H7N

> <PUBCHEM_MOLECULAR_WEIGHT>
117.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CC1=CC(=CC=C1)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CC1=CC(=CC=C1)N

> <PUBCHEM_CACTVS_TPSA>
26

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
117.057849228

> <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>
2  3  8
2  5  8
3  4  8
4  6  8
5  7  8
6  7  8

$$$$
