NMPC 1309-n-Heneicosane (12403)
 OpenBabel01112406343D

 65 64  0  0  0  0  0  0  0  0999 V2000
    1.3630    0.2952   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525   -0.3480   -1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -0.5052    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795   -1.7932   -1.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    0.2683    2.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968   -2.8897   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701    1.4908    2.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -2.8534   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347    1.1998    2.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -3.3512   -2.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111    0.2200    3.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   -4.8119   -2.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    0.6084    5.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360   -5.8106   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078    1.9951    5.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516   -5.9240   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    2.1452    5.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194   -6.3543   -2.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239    1.2096    6.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435   -7.6855   -2.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509    1.4052    8.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862    1.2774    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    0.4767   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360   -0.2469   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    0.2690   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851   -0.9009    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923   -1.3581    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -2.0021   -2.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652   -1.8774   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -0.4214    3.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    0.5883    2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619   -3.8587   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -2.8616    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    1.9626    3.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903    2.2413    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -3.4556    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -1.8454   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735    2.1501    2.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339    0.8100    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -3.2265   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155   -2.7172   -2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004    0.1217    3.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118   -0.7801    3.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -5.0746   -3.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391   -4.9161   -2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009   -0.1554    5.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322    0.5728    5.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224   -6.7947   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -5.5501   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710    2.2291    6.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120    2.7594    5.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451   -6.6464   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541   -4.9669   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    3.1824    6.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5623    1.9878    4.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9818   -6.4363   -2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475   -5.5823   -3.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030    1.3979    6.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826    0.1640    6.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192   -8.4754   -2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0525   -7.9720   -3.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042   -7.6320   -3.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805    2.4451    8.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254    0.7680    8.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953    1.1390    8.2947 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 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  4  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 14  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 16  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 17  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 18  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 19  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 20  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 21  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  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
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
12403

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
143

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
henicosane

>  <PUBCHEM_IUPAC_CAS_NAME>
heneicosane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
henicosane

>  <PUBCHEM_IUPAC_NAME>
henicosane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
henicosane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
heneicosane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FNAZRRHPUDJQCJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
11

>  <PUBCHEM_EXACT_MASS>
296.344301404

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H44

>  <PUBCHEM_MOLECULAR_WEIGHT>
296.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.344301404

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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

$$$$
