2505160
  -OEChem-05221303212D

 46 47  0     0  0  0  0  0  0999 V2000
    3.9017    1.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6671   -0.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412   -1.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974   -5.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019    2.0968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192    3.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192    3.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    3.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121    3.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    4.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192    5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121    4.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192    5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931    1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2758    0.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497   -1.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410   -2.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237   -3.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408   -2.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149   -3.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -3.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147   -4.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273    2.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1363    3.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4252    3.8883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.7107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797    2.4218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4252    4.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1363    5.2648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    3.8883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    3.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6562    5.7449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9588    6.0338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    5.2648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    4.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797    6.0338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    5.7449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    2.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947   -0.0775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987    0.7127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123   -1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384   -3.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -2.7129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -4.4210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4 23  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2505160

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
394

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAYAAABAAAAHgAQAAAADCjhmAYwCILABACIAinSmAICAAAkAAAIiIFICMgKJjKAtRyHMQAk1gGYqYeYyLCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(cyclooctylamino)-2-oxo-ethyl] 4-formylbenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-formylbenzoic acid [2-(cyclooctylamino)-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME>
[2-(cyclooctylamino)-2-oxoethyl] 4-formylbenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(cyclooctylamino)-2-oxidanylidene-ethyl] 4-methanoylbenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-formylbenzoic acid [2-(cyclooctylamino)-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23NO4/c20-12-14-8-10-15(11-9-14)18(22)23-13-17(21)19-16-6-4-2-1-3-5-7-16/h8-12,16H,1-7,13H2,(H,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
TVHVPLSWALNLBV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.4

> <PUBCHEM_EXACT_MASS>
317.162708

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
317.37952

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCC(CCC1)NC(=O)COC(=O)C2=CC=C(C=C2)C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCC(CCC1)NC(=O)COC(=O)C2=CC=C(C=C2)C=O

> <PUBCHEM_CACTVS_TPSA>
72.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.162708

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8

$$$$