NMPC 1577-Undec-10-ynoic acid, undecyl estera (91692431)
 OpenBabel01112407153D

 64 63  0  0  0  0  0  0  0  0999 V2000
    1.8233    0.5575   -0.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   -0.1700    1.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240   -1.9281   -5.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -1.7229   -4.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6436   -2.5104   -5.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433   -0.6141   -3.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492   -3.9445   -4.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504    0.6259   -3.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -5.0242   -5.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -3.4390   -1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810    0.4596   -2.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -3.2277    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209   -4.6538   -2.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030   -2.6942    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683   -5.7086   -2.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417   -5.0794   -7.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443    0.1324   -1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -1.1928    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539   -5.2307   -3.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632   -0.2535    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714   -5.3401   -7.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -4.4929   -4.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -5.4077   -5.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419   -6.1925   -6.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356   -2.5891   -6.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978   -0.9677   -6.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -2.6492   -3.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -1.5992   -4.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277   -2.4864   -6.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271   -1.8610   -4.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -0.2976   -3.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235   -1.0537   -2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8068   -4.2345   -4.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365   -3.9468   -3.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8874    1.0217   -4.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085    1.3999   -2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029   -3.5277   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422   -2.5501   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028   -6.0038   -5.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -4.8551   -5.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -0.2725   -3.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584    1.4171   -2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352   -4.2026    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8894   -2.5890    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9534   -4.3351   -3.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -5.1252   -1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939   -3.0729   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438   -3.1700    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -6.5074   -3.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096   -6.1703   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201   -5.8863   -7.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820   -4.1558   -7.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836   -0.9326   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248    0.6218   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879   -0.7933   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0620   -1.0598    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -6.1195   -3.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -4.5898   -2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9284   -6.3031   -7.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6221   -5.3718   -8.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2493   -4.5555   -7.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -4.2119   -5.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0997   -3.5776   -4.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   -6.8585   -7.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  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 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 16  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 17  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 18  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 19  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 21  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 22  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 23  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 24  3  0  0  0  0
 24 64  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
91692431

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
313

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABABIGACQCAgAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
undecyl undec-10-ynoate

>  <PUBCHEM_IUPAC_CAS_NAME>
10-undecynoic acid undecyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
undecyl undec-10-ynoate

>  <PUBCHEM_IUPAC_NAME>
undecyl undec-10-ynoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
undecyl undec-10-ynoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
undec-10-ynoic acid undecyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H40O2/c1-3-5-7-9-11-13-15-17-19-21-24-22(23)20-18-16-14-12-10-8-6-4-2/h2H,3,5-21H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
WJDYXMOOBBAZOX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
8.7

>  <PUBCHEM_EXACT_MASS>
336.302830514

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H40O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
336.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCOC(=O)CCCCCCCCC#C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCOC(=O)CCCCCCCCC#C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.302830514

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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

$$$$
