4453406
  -OEChem-05221321012D

 28 29  0     0  0  0  0  0  0999 V2000
    2.0000   -1.1012    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4616    1.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5484    2.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1132    3.3534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3552    3.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0677    0.9551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792    1.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5038    3.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    2.8933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4453406

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
283

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAEAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAAABAAAAHgBEAAABrAiBmAAwCIAQAACoAyDyCAACAAAkAAQIiAEwCOgIJjKAFRCAMQAkwAEIi5eIyCCOAAAAAAAAgAAAAAAAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(cyclopentylideneamino) 2-bromobenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-bromobenzoic acid (cyclopentylideneamino) ester

> <PUBCHEM_IUPAC_NAME>
(cyclopentylideneamino) 2-bromobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(cyclopentylideneamino) 2-bromanylbenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-bromobenzoic acid (cyclopentylideneamino) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12BrNO2/c13-11-8-4-3-7-10(11)12(15)16-14-9-5-1-2-6-9/h3-4,7-8H,1-2,5-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
WBEHRFNYTKXEQM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
281.005141

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12BrNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
282.13318

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(=NOC(=O)C2=CC=CC=C2Br)C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(=NOC(=O)C2=CC=CC=C2Br)C1

> <PUBCHEM_CACTVS_TPSA>
38.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
281.005141

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  13  8
12  14  8
13  15  8
14  16  8
15  16  8

$$$$