1576
  -OEChem-04262413322D

 25 25  0     1  0  0  0  0  0999 V2000
    2.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1576

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADCzBmAQyAILAAACIAqBSAAACAAAkAAAIiIGIAMgIIDKAlTGEIQAgkAAIiYcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(methylamino)-1-phenyl-propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(methylamino)-1-phenyl-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(methylamino)-1-phenylpropan-1-one

> <PUBCHEM_IUPAC_NAME>
2-(methylamino)-1-phenylpropan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(methylamino)-1-phenyl-propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(methylamino)-1-phenyl-propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LPLLVINFLBSFRP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
163.099714038

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13NO

> <PUBCHEM_MOLECULAR_WEIGHT>
163.22

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

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

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
163.099714038

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  12  8
11  12  8
3  5  3
6  7  8
6  8  8
7  10  8
8  11  8

$$$$