NMPC 976-docosane (12405)
 OpenBabel01112405043D

 68 67  0  0  0  0  0  0  0  0999 V2000
    1.4494   -0.1324    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    1.2870    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -0.6311   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    2.3950   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -2.1239   -1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    2.4303   -1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -3.0360   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    2.4171   -1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   -2.8397   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259    3.7659   -1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -3.0974   -2.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190    4.8891   -2.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420   -4.4696   -2.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721    4.5913   -3.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275   -5.6587   -1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919    4.4697   -3.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496   -5.7996   -1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571    5.7500   -3.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392   -6.0134   -3.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4162    6.9883   -4.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -7.2753   -3.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235    6.8391   -5.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684   -0.7911    0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273   -0.1887    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279    1.2798    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    1.5465    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.3850   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.1215   -1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    3.3574    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4770    2.3372   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005   -2.3563   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808   -2.3437   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677    3.3084   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    1.6008   -2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146   -4.0749   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540   -2.8921    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108    2.1136   -2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    1.6439   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   -3.5019   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -1.8245   -0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117    3.6531   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577    4.0545   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -2.9823   -2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347   -2.3204   -2.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790    5.8155   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0441    5.0971   -2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156   -4.5537   -3.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490   -4.5267   -2.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910    5.3756   -4.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    3.6721   -4.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -6.5765   -2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301   -5.5847   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218    4.1772   -4.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    3.6489   -3.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -6.6419   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808   -4.9114   -1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271    5.5762   -3.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526    5.9551   -2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8196   -6.0872   -3.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896   -5.1471   -3.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902    7.8510   -3.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    7.2208   -4.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -8.1553   -3.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448   -7.4235   -4.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162   -7.2172   -4.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760    6.6416   -6.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289    7.7581   -6.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238    6.0230   -6.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  4  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  5  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  6  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 13  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 14  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 15  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 17  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 18  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 19  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 20  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 21  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 22  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
12405

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
153

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
docosane

>  <PUBCHEM_IUPAC_CAS_NAME>
docosane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
docosane

>  <PUBCHEM_IUPAC_NAME>
docosane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
docosane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
docosane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HOWGUJZVBDQJKV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
11.5

>  <PUBCHEM_EXACT_MASS>
310.359951467

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H46

>  <PUBCHEM_MOLECULAR_WEIGHT>
310.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.359951467

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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

$$$$
