3022846
 OpenBabel05082101102D

 51 52  0  0  1  0  0  0  0  0999 V2000
   12.3923    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  3  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
    7.1962    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
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -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
    3.7320    1.2500    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
   10.6603   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -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
   11.5263   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -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
   12.3923    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.4400    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
   12.9292   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0123    2.2500    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
   11.7723    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 11  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 16 23  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3022846

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
500

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAAAAAADQjBmAYyyIIABACoAjTzTACCAAAkAgAIiAEwbMgIJjqAtZmAMYBmwAEI6ceYyOCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyleneamino]benzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[[4-(4-methylpent-3-enyl)-1-cyclohex-3-enyl]methylideneamino]benzoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]benzoate

>  <PUBCHEM_IUPAC_NAME>
methyl 2-[[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]benzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]benzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyleneamino]benzoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27NO2/c1-16(2)7-6-8-17-11-13-18(14-12-17)15-22-20-10-5-4-9-19(20)21(23)24-3/h4-5,7,9-11,15,18H,6,8,12-14H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
CORQKFQGCLVVJA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.7

>  <PUBCHEM_EXACT_MASS>
325.204179

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H27NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
325.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC1=CCC(CC1)C=NC2=CC=CC=C2C(=O)OC)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCCC1=CCC(CC1)C=NC2=CC=CC=C2C(=O)OC)C

>  <PUBCHEM_CACTVS_TPSA>
38.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.204179

>  <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>
15  16  8
15  19  8
16  20  8
19  21  8
20  22  8
21  22  8
4  11  3

$$$$
