NMPC 1523-Tetracosanoic acid, methyl ester (75546)
 OpenBabel01112407093D

 77 76  0  0  0  0  0  0  0  0999 V2000
    1.1498   -0.5397   -0.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698   -2.1221    1.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7321    6.8745   -2.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2125    6.6697   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2630    6.8933   -2.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7029    5.3390   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8189    8.0381   -2.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1964    4.1574   -1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3449    9.3981   -2.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664    4.1034   -1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8110    9.6389   -3.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    3.9447   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3391    9.6464   -4.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5884    2.6389    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9644   10.7631   -3.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    1.4122   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4901   12.1518   -3.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950    1.3546   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8768   12.4746   -5.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330    1.2075    0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3919   12.5126   -5.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436   -0.1346    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1150   13.5372   -4.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   -1.3524    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6268   14.9556   -4.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807   -1.4265    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -0.2344   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120    7.7977   -3.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644    6.0952   -3.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5200    7.4875   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198    6.7289   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6047    6.9634   -3.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6818    5.9445   -2.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7951    5.3033   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886    5.2586    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9110    7.9784   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5275    7.9307   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6258    3.2290   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6994   10.1868   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2542    9.4806   -2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    5.0017   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3833   10.5762   -4.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4072    8.8794   -4.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985    4.7874    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189    4.0013   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6289    9.7374   -5.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7575    8.6841   -3.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6801    2.6163    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    2.5983    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0549   10.6881   -3.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7311   10.6242   -2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520    1.4104   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127    0.5069    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8919   12.9025   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4031   12.2391   -3.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026    2.2498   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115    0.5389   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4267   13.4306   -5.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4363   11.7434   -5.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    2.0165    1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452    1.3510    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5882   12.7318   -6.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8239   11.5212   -5.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122   -0.2034    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323   -0.1588    2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1892   13.4838   -4.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9982   13.2902   -3.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -1.3720   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749   -2.2683    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7469   15.2231   -5.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1966   15.6653   -4.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5715   15.0739   -4.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    0.7567   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439   -0.1912    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343   -0.9700   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 26  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
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  4 31  1  0  0  0  0
  5  7  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 10  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 11  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 12  1  0  0  0  0
 10 42  1  0  0  0  0
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 11 13  1  0  0  0  0
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 12 14  1  0  0  0  0
 12 46  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 48  1  0  0  0  0
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 14 16  1  0  0  0  0
 14 50  1  0  0  0  0
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 15 17  1  0  0  0  0
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 21 23  1  0  0  0  0
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 22 67  1  0  0  0  0
 23 25  1  0  0  0  0
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 23 69  1  0  0  0  0
 24 26  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
75546

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
288

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl tetracosanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
tetracosanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl tetracosanoate

>  <PUBCHEM_IUPAC_NAME>
methyl tetracosanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl tetracosanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
lignoceric acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2/h3-24H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XUDJZDNUVZHSKZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
12.3

>  <PUBCHEM_EXACT_MASS>
382.381080833

>  <PUBCHEM_MOLECULAR_FORMULA>
C25H50O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
382.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.381080833

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <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

$$$$
