NMPC 1385-Pentadecafluorooctanoic acid, octadecyl ester (15918848)
 OpenBabel01112406453D

 80 79  0  0  0  0  0  0  0  0999 V2000
    3.3053    0.0577   -1.6689 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4604    0.2402   -1.8705 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3731   -1.5576    0.2597 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393   -2.2024   -1.1673 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000    2.7818   -1.9330 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    2.4217   -1.2106 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8822   -1.4260    0.4291 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668   -0.2819    1.7278 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631    3.5714    1.3289 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859    4.1327    0.2815 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    5.2032   -1.8210 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9874    4.7750   -0.5124 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452    6.1295    0.1447 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638   -2.2131    2.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3209   -3.7734    1.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3024    4.1797   -2.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3959   -0.6161    1.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831    4.5110   -4.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -1.1551    1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212    5.9245   -3.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099   -0.8216    2.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    7.0217   -4.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -2.0536    3.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    7.0644   -5.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705    0.1069   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537    1.3502   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044   -1.2321   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780   -2.9924    2.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3261    4.9770   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0626    4.6954   -4.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7866    3.8025   -3.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462   -0.7294    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129   -2.2340    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2380    6.0201   -2.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704   -0.0870    3.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569   -0.3411    2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1854   -2.6053    3.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778   -1.6847    4.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8183   -3.4429    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
15918848

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
811

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4McAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGwAAAAAACACggBICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
octadecyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid octadecyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
octadecyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

>  <PUBCHEM_IUPAC_NAME>
octadecyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octadecyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecakis(fluoranyl)octanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorocaprylic acid stearyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H37F15O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-43-19(42)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-18H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
WTSTWJMWBBUFJP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
14.1

>  <PUBCHEM_EXACT_MASS>
666.2554028

>  <PUBCHEM_MOLECULAR_FORMULA>
C26H37F15O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
666.5

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

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
666.2554028

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
43

>  <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

$$$$
