101555
 OpenBabel05082101102D

 49 50  0  0  1  0  0  0  0  0999 V2000
   11.5263    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 N   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
    7.1962   -0.2500    0.0000 C   0  0  3  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
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    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
    5.4641    0.7500    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
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    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
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    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
   10.6603   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.7500    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
   10.6603   -2.2500    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
   10.6603    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.2500    0.0000 C   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
    6.6592    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 23  2  0  0  0  0
  3 14  2  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101555

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
410

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAAAAAADQjBmAYyyIIABACoAjTzTACCAAAkAgAIiAEwbMgIJjqAtZmAMYBmwAEI6ceYyOCOwAAAAAACAACAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[[3-(4-isopropylphenyl)-2-methyl-propylidene]amino]benzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-methyl-3-(4-propan-2-ylphenyl)propylidene]amino]benzoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[[2-methyl-3-(4-propan-2-ylphenyl)propylidene]amino]benzoate

>  <PUBCHEM_IUPAC_NAME>
methyl 2-[[2-methyl-3-(4-propan-2-ylphenyl)propylidene]amino]benzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[[2-methyl-3-(4-propan-2-ylphenyl)propylidene]amino]benzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-methyl-3-p-cumenyl-propylidene)amino]benzoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25NO2/c1-15(2)18-11-9-17(10-12-18)13-16(3)14-22-20-8-6-5-7-19(20)21(23)24-4/h5-12,14-16H,13H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GPMKWOCILXNQON-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5

>  <PUBCHEM_EXACT_MASS>
323.188529

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H25NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
323.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=C(C=C1)CC(C)C=NC2=CC=CC=C2C(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=C(C=C1)CC(C)C=NC2=CC=CC=C2C(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
38.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.188529

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
5  13  3
6  10  8
6  9  8
8  11  8
8  12  8
9  11  8

$$$$
