NMPC 1105-Heptadecanoic acid, 16-methyl-, methyl ester (110444)
 OpenBabel01112405473D

 59 58  0  0  0  0  0  0  0  0999 V2000
    0.9624    0.2740   -0.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -1.5100   -2.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4248    2.0996    4.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0025    1.3826    5.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951    2.0514    3.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5421    2.0128    6.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633    0.6187    3.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9797    3.4750    6.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153   -0.0975    2.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5031    3.6378    6.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1648    2.9233    7.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108    0.5922    1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6477    3.4041    9.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    0.6595    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398   -0.7291    1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571   -1.4959   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0126    4.8690    9.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1873    2.5202   10.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290   -0.7744   -1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727   -0.7129   -1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529    0.1557   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7522    3.1437    3.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8473    1.6569    3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0951    1.3797    5.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7247    0.3236    5.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702    2.5412    4.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359    2.6491    3.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9225    1.4163    7.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4521    1.9550    6.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799    0.0345    4.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725    0.6355    3.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5275    3.9046    7.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5727    4.0753    5.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073   -0.1651    2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773   -1.1384    2.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7478    4.7047    6.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9431    3.2613    5.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2497    3.0735    7.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0144    1.8407    7.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166    1.6075    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7078    0.0680    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5571    3.3119    9.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851    1.2045    2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4859    1.2645    0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539   -1.3339    2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581   -0.6273    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316   -1.7064   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601   -2.4718   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0932    5.0235    9.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6951    5.1958   10.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5198    5.5233    8.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8450    1.4872   10.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8232    2.8683   11.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2804    2.5209   10.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548    0.2296   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926   -1.3303   -2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367    0.6708    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496   -0.8907   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431    0.6316   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 20  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
110444

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
224

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyOCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 16-methylheptadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
16-methylheptadecanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 16-methylheptadecanoate

>  <PUBCHEM_IUPAC_NAME>
methyl 16-methylheptadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 16-methylheptadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
16-methylheptadecanoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21-3/h18H,4-17H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KDQIFKKWPMBNOH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
8.7

>  <PUBCHEM_EXACT_MASS>
298.287180451

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H38O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
298.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.287180451

>  <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

$$$$
