NMPC 526-9-Methyl heptadecanoic acid (15609)
 OpenBabel01112402143D

 56 55  0  0  0  0  0  0  0  0999 V2000
    1.1356   -0.3732    0.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    1.3010    2.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303   -1.8266   -4.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606   -1.8777   -4.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984   -0.4025   -3.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444   -1.0652   -5.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552    0.2238   -2.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3962   -1.5834   -6.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554   -0.5484   -1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8357   -3.0270   -6.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -0.6231   -1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3579   -3.2004   -6.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794    0.7554   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0602   -2.4099   -8.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893    1.4313    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6036   -2.7796   -9.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    0.6231    1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8569   -4.2423   -9.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451    0.5558    1.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255   -0.2336    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037   -2.2506   -4.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722   -2.4820   -3.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829   -2.9227   -4.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6842   -1.5118   -3.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124    0.2409   -4.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -0.4158   -3.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9361   -1.0678   -5.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5650   -0.0092   -5.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7477    0.2881   -2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164    1.2663   -2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7828   -0.9176   -7.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063   -1.5209   -6.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630   -1.5651   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559   -0.0818   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4086   -3.3638   -7.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4051   -3.6980   -6.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278   -1.1083   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371   -1.2871   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5945   -4.2656   -7.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7773   -2.9003   -5.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942    1.4212   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016    0.6603   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1412   -2.5709   -7.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9073   -1.3348   -7.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    1.6377    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909    2.4083    0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1418   -2.1524  -10.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5401   -2.5520   -9.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -0.3852    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    1.1208    2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9177   -4.4855   -9.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5654   -4.4546  -10.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2789   -4.9093   -9.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -0.6797   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237    0.8201    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138   -0.7620    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
15609

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
202

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl heptadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
heptadecanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl heptadecanoate

>  <PUBCHEM_IUPAC_NAME>
methyl heptadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl heptadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
heptadecanoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HUEBIMLTDXKIPR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
8.5

>  <PUBCHEM_EXACT_MASS>
284.271530387

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
284.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.271530387

>  <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

$$$$
