3018362
 OpenBabel05082101102D

 44 44  0  0  0  0  0  0  0  0999 V2000
    5.1350   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    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
    6.0010    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.7500    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
    8.5991    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.2500    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
    4.2690   -3.2500    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
    3.4030   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  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  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  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
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3018362

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
243

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADAihmAIyyIBABACIAiTSSACCAAAkAgAIiAEAbMgIJjqAtZmCMYBm0AEI6ceYyKCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
nonyl 2-aminobenzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-aminobenzoic acid nonyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
nonyl 2-aminobenzoate

>  <PUBCHEM_IUPAC_NAME>
nonyl 2-aminobenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
nonyl 2-azanylbenzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminobenzoic acid nonyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H25NO2/c1-2-3-4-5-6-7-10-13-19-16(18)14-11-8-9-12-15(14)17/h8-9,11-12H,2-7,10,13,17H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KXSLATJQCYFGPZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
6.2

>  <PUBCHEM_EXACT_MASS>
263.188529

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H25NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
263.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCOC(=O)C1=CC=CC=C1N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCOC(=O)C1=CC=CC=C1N

>  <PUBCHEM_CACTVS_TPSA>
52.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
263.188529

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8

$$$$
