NMPC 1116-Hexadecanoic acid butyl ester (8090)
 OpenBabel01112405483D

 62 61  0  0  0  0  0  0  0  0999 V2000
    1.0428    0.3691    0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    2.4504   -0.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766   -4.3375    1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784   -3.9183   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4052   -4.4060    1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525   -2.5155   -0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075   -5.4190    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -1.4241    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5334   -6.8524    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960   -1.3620    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9469   -7.3862    1.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213   -0.9531   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4646   -7.4705    2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728    0.5112   -1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1761   -8.3615    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533    1.5109   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6940   -9.8031    1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    1.5202   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4691    0.2474    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006   -1.1924    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677   -2.2545   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707   -1.9537   -1.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4341   -5.3044    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083   -3.6472    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068   -4.6334   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855   -3.9820   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6993   -4.6434    2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8419   -3.4202    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9460   -2.4679   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511   -2.3166   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0994   -5.3607    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7621   -5.1428   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6898   -1.5860    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396   -0.4575    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9157   -7.5025   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4435   -6.9149    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714   -2.3276    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745   -0.6794    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4951   -8.3724    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243   -6.7589    2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079   -1.5924   -1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -1.1457   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6695   -7.8430    3.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9029   -6.4664    2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474    0.6713   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993    0.7098   -2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2523   -8.3384    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0499   -7.9654    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711    1.3615    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719    2.5166   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8250  -10.2205    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2617  -10.4165    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6369   -9.8852    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    0.5653   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    0.9040    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9938   -1.2145    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.4922    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189   -3.2114   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -2.4131   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9535   -1.8169   -2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -2.7875   -2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737   -1.0569   -2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 19 20  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 21  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 22  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
8090

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
226

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
butyl hexadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid butyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
butyl hexadecanoate

>  <PUBCHEM_IUPAC_NAME>
butyl hexadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butyl hexadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid butyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2/h3-19H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GLYJVQDYLFAUFC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
8.7

>  <PUBCHEM_EXACT_MASS>
312.302830514

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H40O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
312.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)OCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OCCCC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.302830514

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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

$$$$
