NMPC 1343-Octadecanal (12533)
 OpenBabel01112406383D

 55 54  0  0  0  0  0  0  0  0999 V2000
    0.6809   -0.3318   -0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    0.4290   -1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2364    0.1357   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9829    1.6392   -1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139    1.2974   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0270    1.4388   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    1.6130   -1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9744    0.2698   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3283    0.4393   -1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7846    0.4523   -2.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5325    0.0064   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7029    1.6843   -2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024    1.1032    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7848    1.6080   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    1.5295   -0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7181    0.3997   -1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385    0.3864   -1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4729    0.3809   -2.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035   -0.2828   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6350   -0.4625   -2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3981    0.5993   -2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959   -0.0957    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567   -0.7804   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4702    1.8523   -2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4006    2.5407   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9016    2.1995    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8292    1.0634    0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5913    2.3677   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5353    1.2753    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7629    1.9045   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7031    2.4981   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6458    0.1400    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4136   -0.6695   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929   -0.4210   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6508    0.7118   -2.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3646   -0.4583   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1104    0.5317   -2.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2099   -0.3028    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596   -0.8945   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1637    1.7975   -3.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1118    2.5928   -1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    1.9878    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405    0.7558    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3798    2.5282   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3201    1.5977    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771    2.0287   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847    2.2847   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4370    0.4266   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1563   -0.5344   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226   -0.3725   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999    0.7781   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0496    1.3022   -2.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1654   -0.4650   -2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7963    0.2779   -3.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323   -0.7610    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
12533

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
165

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
octadecanal

>  <PUBCHEM_IUPAC_CAS_NAME>
octadecanal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
octadecanal

>  <PUBCHEM_IUPAC_NAME>
octadecanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octadecanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FWWQKRXKHIRPJY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
8.1

>  <PUBCHEM_EXACT_MASS>
268.276615768

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H36O

>  <PUBCHEM_MOLECULAR_WEIGHT>
268.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.276615768

>  <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

$$$$
