6437138
 OpenBabel05082101102D

 44 44  0  0  0  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
    5.4641   -0.2500    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
    6.3301   -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
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    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
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    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
    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
    5.8626    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
    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
    3.7320    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3700    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
    2.2460   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.7500    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
    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 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  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  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 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437138

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
417

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAAAAAADAjBmAYyyIIABACoAjTzTACCAAAkAgAIiAEQbNgIJjqAtZmAMYBmwAEI6ceYyCCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]benzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]benzoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[[(2<I>E</I>)-3,7-dimethylocta-2,6-dienylidene]amino]benzoate

>  <PUBCHEM_IUPAC_NAME>
methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]benzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]benzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]benzoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23NO2/c1-14(2)8-7-9-15(3)12-13-19-17-11-6-5-10-16(17)18(20)21-4/h5-6,8,10-13H,7,9H2,1-4H3/b15-12+,19-13?

>  <PUBCHEM_IUPAC_INCHIKEY>
JWXAUDGXBFALGZ-ICPRKQRHSA-N

>  <PUBCHEM_XLOGP3_AA>
4.7

>  <PUBCHEM_EXACT_MASS>
285.172879

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H23NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
285.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CC=NC1=CC=CC=C1C(=O)OC)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/C=NC1=CC=CC=C1C(=O)OC)/C)C

>  <PUBCHEM_CACTVS_TPSA>
38.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.172879

>  <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>
1

>  <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

$$$$
