105896
 OpenBabel05082101102D

 48 48  0  0  0  0  0  0  0  0999 V2000
   13.2583    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8783    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6383    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  2  0  0  0  0
  3 13  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
105896

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
302

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAAAAAADAjBmAYyyIIABACoAjTzTACCAAAkAgAIiAEwbMgIJjqAtZmAMYBmwAEI6ceYyKCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-(decylideneamino)benzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(decylideneamino)benzoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-(decylideneamino)benzoate

>  <PUBCHEM_IUPAC_NAME>
methyl 2-(decylideneamino)benzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-(decylideneamino)benzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(decylideneamino)benzoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H27NO2/c1-3-4-5-6-7-8-9-12-15-19-17-14-11-10-13-16(17)18(20)21-2/h10-11,13-15H,3-9,12H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IKRROOGGEXPVSO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.5

>  <PUBCHEM_EXACT_MASS>
289.204179

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H27NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
289.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC=NC1=CC=CC=C1C(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC=NC1=CC=CC=C1C(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
38.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.204179

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8

$$$$
