109467
 OpenBabel05082101102D

 45 45  0  0  1  0  0  0  0  0999 V2000
    5.1350   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  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 21  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  9  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
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109467

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
321

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADQihmAIyyIBABACIAiTSSACCAAAkAgAIiAEAbMgIJjqAtZmCMYBm0AEI6ceYyCCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,7-dimethyloct-6-enyl 2-aminobenzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-aminobenzoic acid 3,7-dimethyloct-6-enyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,7-dimethyloct-6-enyl 2-aminobenzoate

>  <PUBCHEM_IUPAC_NAME>
3,7-dimethyloct-6-enyl 2-aminobenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dimethyloct-6-enyl 2-azanylbenzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminobenzoic acid 3,7-dimethyloct-6-enyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H25NO2/c1-13(2)7-6-8-14(3)11-12-20-17(19)15-9-4-5-10-16(15)18/h4-5,7,9-10,14H,6,8,11-12,18H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LSJVFMHIFWWGDY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
5.9

>  <PUBCHEM_EXACT_MASS>
275.188529

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H25NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
275.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC=C(C)C)CCOC(=O)C1=CC=CC=C1N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC=C(C)C)CCOC(=O)C1=CC=CC=C1N

>  <PUBCHEM_CACTVS_TPSA>
52.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.188529

>  <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>
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  17  8
16  18  8
17  19  8
18  20  8
19  20  8
4  8  3

$$$$
