NMPC 993-Eicosane (8222)
 OpenBabel01112405113D

 62 61  0  0  0  0  0  0  0  0999 V2000
    1.2759    0.0149    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729    1.2657   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -1.3178   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    1.4319   -1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702   -2.5467    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368    0.5258   -2.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921   -2.6683    1.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946    0.5261   -2.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -2.6896    1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151    1.7813   -3.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927   -3.8337    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    1.9710   -5.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223   -5.2376    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    0.7993   -5.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -5.5841    2.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222    0.5924   -6.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464   -5.5435    2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940    1.8041   -6.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687   -6.5572    1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5268    2.2607   -7.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8082    0.0278    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    0.1073    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    1.3277   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554    2.1305    0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282   -1.3504   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710   -1.4082   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142    2.4732   -2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    1.3021   -2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -3.4405   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228   -2.5402    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057    0.8137   -3.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794   -0.5032   -2.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843   -3.5766    2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -1.8434    2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556   -0.3628   -3.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710    0.4031   -1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -2.7413    2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -1.7379    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027    1.7367   -3.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811    2.6657   -3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -3.7591    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859   -3.6975   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    2.9001   -5.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089    2.1334   -5.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005   -5.9706    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318   -5.3539    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    0.9583   -6.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424   -0.1319   -5.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703   -6.5891    2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -4.9119    3.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175   -0.2684   -6.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189    0.3179   -5.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829   -5.7537    3.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -4.5382    2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0570    1.5391   -6.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263    2.6352   -5.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050   -7.5697    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0430   -6.5364    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378   -6.3390    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026    1.4494   -8.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351    3.0985   -8.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    2.6045   -7.9038 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 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  4  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  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
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
8222

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
132

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
icosane

>  <PUBCHEM_IUPAC_CAS_NAME>
eicosane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
icosane

>  <PUBCHEM_IUPAC_NAME>
icosane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
icosane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
eicosane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
CBFCDTFDPHXCNY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
10.4

>  <PUBCHEM_EXACT_MASS>
282.328651340

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H42

>  <PUBCHEM_MOLECULAR_WEIGHT>
282.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.328651340

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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

$$$$
