NMPC 1242-Methyl 18 methylnonadecanoate (530340)
 OpenBabel01112406133D

 65 64  0  0  0  0  0  0  0  0999 V2000
    1.0413    0.0975   -0.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310   -2.0103   -1.6517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8570    2.8230    4.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3704    3.8082    5.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3171    3.1720    3.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8633    5.2341    5.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872    3.1251    3.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3919    5.3275    5.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461    1.7350    3.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0018    4.9050    6.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5900    5.8275    7.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165    0.6684    2.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0425    7.2795    7.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    0.9493    1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5665    7.4260    7.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    1.0076    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -0.3303    1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696   -1.4431    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2913    7.0142    8.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9306    8.8529    7.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485   -1.1214   -1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535   -1.0713   -1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    0.0664   -0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9503    2.7891    4.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5673    1.8075    4.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6935    3.4599    6.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    3.8116    5.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6575    4.1641    2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7511    2.4885    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4344    5.9081    6.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805    5.6038    4.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3529    3.8625    3.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    3.4412    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6902    6.3478    5.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8145    4.7064    4.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454    1.4402    4.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    1.7746    3.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0909    4.8662    6.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7184    3.8768    6.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9914    5.4291    8.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5016    5.8105    7.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090    0.5926    2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748   -0.3144    2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6991    7.8728    8.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5342    7.7069    6.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508    1.8937    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344    0.1855    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9212    6.7857    6.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    1.7863    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    1.3342   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605   -0.6598    2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -0.1883    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415   -1.6656    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639   -2.3585    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9308    7.5913    9.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3697    7.1707    8.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1380    5.9524    8.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4779    9.1074    6.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0156    8.9555    6.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5865    9.5774    7.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -0.1929   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3072   -1.9125   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    0.8314    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -0.8985   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    0.2955   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 12  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 18  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 21  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 22  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
530340

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
248

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyOCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 18-methylnonadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
18-methylnonadecanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 18-methylnonadecanoate

>  <PUBCHEM_IUPAC_NAME>
methyl 18-methylnonadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 18-methylnonadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
18-methylnonadecanoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H42O2/c1-20(2)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21(22)23-3/h20H,4-19H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IVHQIMJNEKWLSS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
9.8

>  <PUBCHEM_EXACT_MASS>
326.318480578

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H42O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
326.6

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

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.318480578

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <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

$$$$
