70638980
  -OEChem-05072421392D

 34 33  0     0  0  0  0  0  0999 V2000
    5.3429    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.5250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9968    7.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983    6.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209    5.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195    5.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    6.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855    7.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    4.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  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 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70638980

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
160

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAQAAAADACgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYeIyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ammonia;pentyl benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
ammonia;benzoic acid pentyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
azane;pentyl benzoate

> <PUBCHEM_IUPAC_NAME>
azane;pentyl benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azane;pentyl benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ammonia;benzoic acid amyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O2.H3N/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11;/h4-6,8-9H,2-3,7,10H2,1H3;1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RZDZMJKENUKSSJ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
209.141578849

> <PUBCHEM_MOLECULAR_FORMULA>
C12H19NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
209.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCOC(=O)C1=CC=CC=C1.N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCOC(=O)C1=CC=CC=C1.N

> <PUBCHEM_CACTVS_TPSA>
27.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
209.141578849

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  12  8
11  13  8
12  14  8
13  15  8
14  15  8

$$$$