23535
 OpenBabel05082101102D

 43 43  0  0  1  0  0  0  0  0999 V2000
    5.1350   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6350   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3250   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2550   -0.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 16  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
23535

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
371

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADEyBmAAyyIBABACIAiTSSACCAAAkAgAIiAEAbMgIJjqAtZmCMYBm0AEI6ceYyCCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1,5-dimethyl-1-vinyl-hex-4-enyl) 2-aminobenzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-aminobenzoic acid 3,7-dimethylocta-1,6-dien-3-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate

>  <PUBCHEM_IUPAC_NAME>
3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dimethylocta-1,6-dien-3-yl 2-azanylbenzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminobenzoic acid (1,5-dimethyl-1-vinyl-hex-4-enyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H23NO2/c1-5-17(4,12-8-9-13(2)3)20-16(19)14-10-6-7-11-15(14)18/h5-7,9-11H,1,8,12,18H2,2-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
WHIJSULEEDNKPD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.8

>  <PUBCHEM_EXACT_MASS>
273.172879

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H23NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
273.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1N)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1N)C

>  <PUBCHEM_CACTVS_TPSA>
52.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
273.172879

>  <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>
13  16  8
13  17  8
16  18  8
17  19  8
18  20  8
19  20  8
4  7  3

$$$$
