2774597
  -OEChem-04262405542D

 20 20  0     0  0  0  0  0  0999 V2000
    2.0000   -1.5600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2774597

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
105

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAQAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHQAQAAAADADBGAwyAIBAAACAAiBCAACCAAAgAAAIiIAABIgIICKAkRGAIABggAAIiAcQgAAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-fluoro-4-methyl-phenyl)methanamine

> <PUBCHEM_IUPAC_CAS_NAME>
(3-fluoro-4-methylphenyl)methanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3-fluoro-4-methylphenyl)methanamine

> <PUBCHEM_IUPAC_NAME>
(3-fluoro-4-methylphenyl)methanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3-fluoranyl-4-methyl-phenyl)methanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-fluoro-4-methyl-benzyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10FN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,5,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XCAJNBJDLZPHNB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
139.079727485

> <PUBCHEM_MOLECULAR_FORMULA>
C8H10FN

> <PUBCHEM_MOLECULAR_WEIGHT>
139.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)CN)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)CN)F

> <PUBCHEM_CACTVS_TPSA>
26

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
139.079727485

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
3  6  8
3  7  8
4  8  8
4  9  8
6  8  8
7  9  8

$$$$