NMPC 1098-Heptacosanoic acid, methyl ester (41517)
 OpenBabel01112405443D

 86 85  0  0  0  0  0  0  0  0999 V2000
    1.0170    0.2939    0.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    2.5536    0.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3763   -7.0859   -1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9072   -7.4492   -3.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8453   -7.0574   -1.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4196   -8.8374   -3.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3164   -6.0135   -2.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9080   -9.9098   -2.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8133   -4.6130   -2.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4380   -9.9596   -2.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3201   -4.2083   -1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0190  -10.3060   -4.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903   -4.1801   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5385  -11.6795   -4.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209   -3.1823   -2.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9831  -12.7957   -3.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961   -1.7559   -1.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5086  -12.8889   -3.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387   -1.2796   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1619  -13.1759   -4.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -1.3041   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7171  -14.5153   -5.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431   -0.3384   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1107  -15.7180   -4.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506    1.1317   -0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6175  -15.8361   -4.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508    1.5665    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3984  -15.9872   -5.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    1.5622    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    0.1367    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7317   -7.7846   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7987   -6.1260   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6063   -6.7129   -4.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228   -8.0367   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6135   -6.2450   -3.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4931   -3.8990   -3.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1293   -3.2492   -2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5537  -13.7458   -3.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5661  -12.6453   -2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7869   -1.6831   -1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379   -1.0859   -2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7757  -13.6556   -2.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9251  -11.9607   -3.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780   -1.9005    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6321   -0.2758   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2502  -13.1423   -4.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9358  -12.3768   -5.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3227   -2.3130   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -1.0826    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1371  -14.6162   -6.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6313  -14.5266   -5.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440   -0.5546   -2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359   -0.5161   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7454  -16.6315   -5.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5993  -15.6697   -3.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201    1.3255   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294    1.7525   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8064  -16.7063   -3.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9911  -14.9675   -3.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049    0.9615    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007    2.5889    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0444  -16.8566   -6.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.3007  -15.1031   -6.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801   -0.9086    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121    0.7547   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012    0.3793    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2 29  2  0  0  0  0
  3  4  1  0  0  0  0
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  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4  6  1  0  0  0  0
  4 33  1  0  0  0  0
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  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  8  1  0  0  0  0
  6 37  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 10  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 11  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
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 11 48  1  0  0  0  0
 12 14  1  0  0  0  0
 12 49  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 16  1  0  0  0  0
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 30 85  1  0  0  0  0
 30 86  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
41517

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
327

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
26

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl heptacosanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
heptacosanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl heptacosanoate

>  <PUBCHEM_IUPAC_NAME>
methyl heptacosanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl heptacosanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
heptacosanoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H56O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30-2/h3-27H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SCVPLVIKFSVDDH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
13.9

>  <PUBCHEM_EXACT_MASS>
424.42803102

>  <PUBCHEM_MOLECULAR_FORMULA>
C28H56O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
424.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.42803102

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <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

$$$$
