7468
  -OEChem-11232513262D

 19 19  0     0  0  0  0  0  0999 V2000
    3.7321   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7468

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
125

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADAyBmAAywIBAAACIAqRSQACCAAAkAgAIiAEAZMgIIDKAlZGAIQBgkAAIyYcYiYCeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-aminophenyl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-aminophenyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-aminophenyl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-(4-aminophenyl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-aminophenyl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-aminophenyl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GPRYKVSEZCQIHD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.8

> <PUBCHEM_EXACT_MASS>
135.068413911

> <PUBCHEM_MOLECULAR_FORMULA>
C8H9NO

> <PUBCHEM_MOLECULAR_WEIGHT>
135.16

> <PUBCHEM_SMILES>
CC(=O)C1=CC=C(C=C1)N

> <PUBCHEM_CONNECTIVITY_SMILES>
CC(=O)C1=CC=C(C=C1)N

> <PUBCHEM_CACTVS_TPSA>
43.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
135.068413911

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$
