NMPC 1106-Heptadecylheptafluorobutyrate (545577)
 OpenBabel01112405473D

 65 64  0  0  0  0  0  0  0  0999 V2000
    2.0073   -0.5328    0.2848 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -1.9047    0.8599 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589    1.5051   -0.0796 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7812    0.6601    1.9003 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9681   -1.0128    1.3669 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734   -0.2183   -0.6637 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3739    1.1004    1.0271 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471   -0.3443   -2.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3770   -1.9494   -1.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177    5.8385    2.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113    4.3732    2.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126    6.7740    3.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186    4.1712    1.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    6.3907    4.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    4.6417    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    6.5995    5.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8613    3.7277   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    8.0534    5.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    2.3298   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971    9.0294    5.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464    1.8858   -1.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537    8.7995    6.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    1.9510   -2.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    8.9118    8.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387    0.8568   -2.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557   10.2608    8.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168   -1.0742   -1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402   -0.7968    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664    0.3562    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448    0.0423    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809    5.9289    3.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    6.1586    2.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    3.9779    3.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    3.7756    2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684    7.8042    3.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219    6.7790    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    4.6999    2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328    3.1156    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260    6.9683    4.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223    5.3478    4.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    5.6650    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629    4.6741   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118    6.2661    6.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    5.9602    5.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508    3.6623    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011    4.1838   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    8.1293    6.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    8.3512    5.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    2.2645   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.6183    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   10.0540    5.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792    8.9693    4.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701    2.5159   -2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    0.8712   -1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586    9.5308    6.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213    7.8151    6.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    2.9308   -2.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990    1.8550   -3.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308    8.7659    8.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872    8.1095    8.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726    1.2006   -2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721    0.6425   -3.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   11.0712    8.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783   10.3219    9.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   10.4242    7.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 30  1  0  0  0  0
  7 30  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  1  0  0  0  0
  9 27  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 24  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 25  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 26  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
545577

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
451

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4McAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGwAAAAAACACggBICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
heptadecyl 2,2,3,3,4,4,4-heptafluorobutanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2,2,3,3,4,4,4-heptafluorobutanoic acid heptadecyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
heptadecyl 2,2,3,3,4,4,4-heptafluorobutanoate

>  <PUBCHEM_IUPAC_NAME>
heptadecyl 2,2,3,3,4,4,4-heptafluorobutanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
heptadecyl 2,2,3,3,4,4,4-heptakis(fluoranyl)butanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,3,3,4,4,4-heptafluorobutyric acid heptadecyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H35F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30-18(29)19(22,23)20(24,25)21(26,27)28/h2-17H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JMANSDFHCFBZBM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
10.9

>  <PUBCHEM_EXACT_MASS>
452.25252749

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H35F7O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
452.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCOC(=O)C(C(C(F)(F)F)(F)F)(F)F

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCOC(=O)C(C(C(F)(F)F)(F)F)(F)F

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.25252749

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <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

$$$$
