12403
  DSViewer          3D                             0

 65 64  0  0  0  0  0  0  0  0999 V2000
   10.6604   -0.4529    0.0001 C   0  0  0  0  0  0  0  0  0  1
   11.9179    0.4366    0.0001 C   0  0  0  0  0  0  0  0  0  2
    9.4029    0.4366    0.0002 C   0  0  0  0  0  0  0  0  0  3
   13.1770   -0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  4
    8.1438   -0.4505    0.0001 C   0  0  0  0  0  0  0  0  0  5
   14.4327    0.4413    0.0001 C   0  0  0  0  0  0  0  0  0  6
    6.8881    0.4413    0.0002 C   0  0  0  0  0  0  0  0  0  7
   15.6932   -0.4435   -0.0000 C   0  0  0  0  0  0  0  0  0  8
    5.6276   -0.4434    0.0001 C   0  0  0  0  0  0  0  0  0  9
   16.9469    0.4506    0.0001 C   0  0  0  0  0  0  0  0  0 10
    4.3739    0.4507    0.0001 C   0  0  0  0  0  0  0  0  0 11
   18.2084   -0.4320   -0.0001 C   0  0  0  0  0  0  0  0  0 12
    3.1124   -0.4318    0.0000 C   0  0  0  0  0  0  0  0  0 13
   19.4602    0.4640   -0.0000 C   0  0  0  0  0  0  0  0  0 14
    1.8607    0.4643    0.0001 C   0  0  0  0  0  0  0  0  0 15
   20.7224   -0.4169   -0.0002 C   0  0  0  0  0  0  0  0  0 16
    0.5984   -0.4166   -0.0000 C   0  0  0  0  0  0  0  0  0 17
   21.9736    0.4802   -0.0001 C   0  0  0  0  0  0  0  0  0 18
   -0.6528    0.4806   -0.0000 C   0  0  0  0  0  0  0  0  0 19
   23.2369   -0.4000   -0.0003 C   0  0  0  0  0  0  0  0  0 20
   -1.9161   -0.3995   -0.0001 C   0  0  0  0  0  0  0  0  0 21
   10.6604   -1.0819   -0.8901 H   0  0  0  0  0  0  0  0  0 22
   10.6604   -1.0820    0.8901 H   0  0  0  0  0  0  0  0  0 23
    9.4035    1.0656    0.8904 H   0  0  0  0  0  0  0  0  0 24
    9.4035    1.0658   -0.8899 H   0  0  0  0  0  0  0  0  0 25
   11.9173    1.0658   -0.8899 H   0  0  0  0  0  0  0  0  0 26
   11.9174    1.0656    0.8903 H   0  0  0  0  0  0  0  0  0 27
   13.1782   -1.0797    0.8901 H   0  0  0  0  0  0  0  0  0 28
   13.1782   -1.0795   -0.8902 H   0  0  0  0  0  0  0  0  0 29
    8.1426   -1.0795   -0.8901 H   0  0  0  0  0  0  0  0  0 30
    8.1426   -1.0797    0.8902 H   0  0  0  0  0  0  0  0  0 31
    6.8898    1.0703    0.8904 H   0  0  0  0  0  0  0  0  0 32
    6.8898    1.0705   -0.8899 H   0  0  0  0  0  0  0  0  0 33
   14.4310    1.0705   -0.8900 H   0  0  0  0  0  0  0  0  0 34
   14.4310    1.0702    0.8903 H   0  0  0  0  0  0  0  0  0 35
   15.6956   -1.0727    0.8900 H   0  0  0  0  0  0  0  0  0 36
   15.6955   -1.0725   -0.8903 H   0  0  0  0  0  0  0  0  0 37
    5.6252   -1.0724   -0.8901 H   0  0  0  0  0  0  0  0  0 38
    5.6252   -1.0725    0.8902 H   0  0  0  0  0  0  0  0  0 39
   16.9440    1.0798   -0.8900 H   0  0  0  0  0  0  0  0  0 40
   16.9441    1.0795    0.8903 H   0  0  0  0  0  0  0  0  0 41
    4.3768    1.0797    0.8903 H   0  0  0  0  0  0  0  0  0 42
    4.3768    1.0799   -0.8900 H   0  0  0  0  0  0  0  0  0 43
   18.2118   -1.0612    0.8899 H   0  0  0  0  0  0  0  0  0 44
   18.2118   -1.0609   -0.8903 H   0  0  0  0  0  0  0  0  0 45
    3.1090   -1.0608   -0.8901 H   0  0  0  0  0  0  0  0  0 46
    3.1089   -1.0609    0.8901 H   0  0  0  0  0  0  0  0  0 47
    1.8644    1.0933    0.8902 H   0  0  0  0  0  0  0  0  0 48
    1.8645    1.0934   -0.8900 H   0  0  0  0  0  0  0  0  0 49
   19.4564    1.0932   -0.8901 H   0  0  0  0  0  0  0  0  0 50
   19.4564    1.0930    0.8902 H   0  0  0  0  0  0  0  0  0 51
    0.5944   -1.0456   -0.8902 H   0  0  0  0  0  0  0  0  0 52
    0.5943   -1.0457    0.8901 H   0  0  0  0  0  0  0  0  0 53
   20.7264   -1.0462    0.8899 H   0  0  0  0  0  0  0  0  0 54
   20.7264   -1.0459   -0.8904 H   0  0  0  0  0  0  0  0  0 55
   21.9693    1.1094   -0.8901 H   0  0  0  0  0  0  0  0  0 56
   21.9694    1.1091    0.8901 H   0  0  0  0  0  0  0  0  0 57
   -0.6485    1.1097    0.8901 H   0  0  0  0  0  0  0  0  0 58
   -0.6484    1.1098   -0.8901 H   0  0  0  0  0  0  0  0  0 59
   24.1228    0.2349   -0.0002 H   0  0  0  0  0  0  0  0  0 60
   23.2417   -1.0294   -0.8903 H   0  0  0  0  0  0  0  0  0 61
   23.2418   -1.0297    0.8895 H   0  0  0  0  0  0  0  0  0 62
   -2.8020    0.2355   -0.0001 H   0  0  0  0  0  0  0  0  0 63
   -1.9210   -1.0291    0.8897 H   0  0  0  0  0  0  0  0  0 64
   -1.9210   -1.0290   -0.8901 H   0  0  0  0  0  0  0  0  0 65
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  4  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  5  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  6  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  7  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  8  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  9  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8 10  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 11  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 12  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 13  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 14  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 15  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 16  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 15 17  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 18  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 19  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 20  1  0  0  0
 18 56  1  0  0  0
 18 57  1  0  0  0
 19 21  1  0  0  0
 19 58  1  0  0  0
 19 59  1  0  0  0
 20 60  1  0  0  0
 20 61  1  0  0  0
 20 62  1  0  0  0
 21 63  1  0  0  0
 21 64  1  0  0  0
 21 65  1  0  0  0
M  END
> <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>
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>
296.344

> <PUBCHEM_MOLECULAR_FORMULA>
C21H44

> <PUBCHEM_MOLECULAR_WEIGHT>
296.574

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCC

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.344

> <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

$$$$
