4097409
  -OEChem-05191315362D

 49 49  0     0  0  0  0  0  0999 V2000
    2.8090   -0.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -3.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -4.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052    5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -3.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -4.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844   -4.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -3.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442   -5.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155   -5.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -5.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -5.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -2.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -2.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -2.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856   -2.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    2.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965    1.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    0.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4852    1.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8837    2.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    0.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    0.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    3.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6625    3.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3512    3.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7497    3.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9271    5.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5286    4.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152    4.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5421    5.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6952    5.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  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  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4097409

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
209

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADQDBgAQCAALAAAAIAAEQEAAAAAAAAAAAAIEIAAAAABIAgAAEAAAAFgCAAAEYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-cyclopentyl-N-octyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-cyclopentyl-N-octylpropanamide

> <PUBCHEM_IUPAC_NAME>
3-cyclopentyl-N-octylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-cyclopentyl-N-octyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-cyclopentyl-N-octyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H31NO/c1-2-3-4-5-6-9-14-17-16(18)13-12-15-10-7-8-11-15/h15H,2-14H2,1H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
ZFVNUJJUYXHVNH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
253.240565

> <PUBCHEM_MOLECULAR_FORMULA>
C16H31NO

> <PUBCHEM_MOLECULAR_WEIGHT>
253.42344

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCNC(=O)CCC1CCCC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCNC(=O)CCC1CCCC1

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
253.240565

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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

$$$$