3034893
 OpenBabel05082101102D

 41 42  0  0  1  0  0  0  0  0999 V2000
    2.8660   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  3  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
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    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
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  2  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 34  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3034893

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
411

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAQAAAADQjBmAYyyILABACIAiTWSACCAAAlAgAIiIEIbMgIJjrAtZmEMYhm0AFI6ceYyGCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[[(E)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl]amino]benzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[[(E)-(2,4-dimethyl-1-cyclohex-3-enylidene)methyl]amino]benzoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[[(<I>E</I>)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl]amino]benzoate

>  <PUBCHEM_IUPAC_NAME>
methyl 2-[[(E)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl]amino]benzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[[(E)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl]amino]benzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(E)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl]amino]benzoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21NO2/c1-12-8-9-14(13(2)10-12)11-18-16-7-5-4-6-15(16)17(19)20-3/h4-7,10-11,13,18H,8-9H2,1-3H3/b14-11+

>  <PUBCHEM_IUPAC_INCHIKEY>
KDSJAOIHFZMUNK-SDNWHVSQSA-N

>  <PUBCHEM_XLOGP3_AA>
3.9

>  <PUBCHEM_EXACT_MASS>
271.157229

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H21NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
271.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C=C(CCC1=CNC2=CC=CC=C2C(=O)OC)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC\1C=C(CC/C1=C\NC2=CC=CC=C2C(=O)OC)C

>  <PUBCHEM_CACTVS_TPSA>
38.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
271.157229

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8
4  10  3

$$$$
