11952
  DSViewer          3D                             0

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.6741    1.8305   -0.1861 O   0  0  0  0  0  0  0  0  0  1
    3.8008    3.3626   -0.1890 N   0  0  0  0  0  0  0  0  0  2
    2.6973   -0.2659   -0.0372 C   0  0  0  0  0  0  0  0  0  3
    2.7296    1.1936   -0.0988 C   0  0  0  0  0  0  0  0  0  4
    4.0415    1.9196   -0.0650 C   0  0  0  0  0  0  0  0  0  5
    1.5299   -0.9057   -0.0757 C   0  0  0  0  0  0  0  0  0  6
    3.9471   -1.0257    0.0624 C   0  0  0  0  0  0  0  0  0  7
    1.4945   -2.3689   -0.0186 C   0  0  0  0  0  0  0  0  0  8
    3.9148   -2.3563    0.1138 C   0  0  0  0  0  0  0  0  0  9
    2.6300   -3.0598    0.0711 C   0  0  0  0  0  0  0  0  0 10
    4.6657    1.5822   -0.8924 H   0  0  0  0  0  0  0  0  0 11
    4.5467    1.7146    0.8789 H   0  0  0  0  0  0  0  0  0 12
    0.6009   -0.3405   -0.1496 H   0  0  0  0  0  0  0  0  0 13
    4.9024   -0.5019    0.0943 H   0  0  0  0  0  0  0  0  0 14
    0.5390   -2.8925   -0.0495 H   0  0  0  0  0  0  0  0  0 15
    4.8437   -2.9217    0.1875 H   0  0  0  0  0  0  0  0  0 16
    2.6034   -4.1487    0.1128 H   0  0  0  0  0  0  0  0  0 17
    4.6995    3.8642   -0.1632 H   0  0  0  0  0  0  0  0  0 18
    3.2065    3.6803    0.5890 H   0  0  0  0  0  0  0  0  0 19
  1  4  2  0  0  0
  2  5  1  0  0  0
  2 18  1  0  0  0
  2 19  1  0  0  0
  3  4  1  0  0  0
  3  6  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  6  8  1  0  0  0
  6 13  1  0  0  0
  7  9  2  0  0  0
  7 14  1  0  0  0
  8 10  2  0  0  0
  8 15  1  0  0  0
  9 10  1  0  0  0
  9 16  1  0  0  0
 10 17  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11952

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
116

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADATBmAQwAIBAAACIAqBSAAACAAAkAAAIiIGAAMgIIDKAlRGAIQAggAAIiYcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-1-phenyl-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-1-phenylethanone

> <PUBCHEM_IUPAC_NAME>
2-amino-1-phenylethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-1-phenyl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-1-phenyl-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H9NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
HEQOJEGTZCTHCF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.8

> <PUBCHEM_EXACT_MASS>
135.068

> <PUBCHEM_MOLECULAR_FORMULA>
C8H9NO

> <PUBCHEM_MOLECULAR_WEIGHT>
135.163

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)CN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)CN

> <PUBCHEM_CACTVS_TPSA>
43.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
135.068

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  6  8
3  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
