109245
 OpenBabel05082101102D

 46 47  0  0  1  0  0  0  0  0999 V2000
    3.7320   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    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
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    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
    7.1962    3.7500    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
    5.4641   -2.2500    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
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    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
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.5600    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
    3.2646   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 18  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 30  1  0  0  0  0
 10 12  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 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  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 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109245

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
377

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAQAAAADQjhmAYyyILABACIAiTSSACCAAAlAgAIiIEIbMgIJjrAtZmGMYhm0AHI6ceYyGCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[(2,4-dimethylcyclohex-3-en-1-yl)methylamino]benzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(2,4-dimethyl-1-cyclohex-3-enyl)methylamino]benzoic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[(2,4-dimethylcyclohex-3-en-1-yl)methylamino]benzoate

>  <PUBCHEM_IUPAC_NAME>
ethyl 2-[(2,4-dimethylcyclohex-3-en-1-yl)methylamino]benzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[(2,4-dimethylcyclohex-3-en-1-yl)methylamino]benzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2,4-dimethylcyclohex-3-en-1-yl)methylamino]benzoic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H25NO2/c1-4-21-18(20)16-7-5-6-8-17(16)19-12-15-10-9-13(2)11-14(15)3/h5-8,11,14-15,19H,4,9-10,12H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LMNKTHVCBXOUSI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.7

>  <PUBCHEM_EXACT_MASS>
287.188529

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H25NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
287.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CC=CC=C1NCC2CCC(=CC2C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CC=CC=C1NCC2CCC(=CC2C)C

>  <PUBCHEM_CACTVS_TPSA>
38.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.188529

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
13  14  8
13  15  8
14  16  8
15  17  8
16  19  8
17  19  8
4  8  3
5  11  3

$$$$
