ContaminantDB: Showing structure for CHEM014246: 1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-N-(2-hydroxyethyl)-N-methyl-1-pentanesulfonamide

97963
  -OEChem-10091910383D

17 16  0     1  0  0  0  0  0999 V2000
   -1.7180   -0.3341    0.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416   -1.6204    0.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581   -0.5804   -1.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    1.8504    0.1639 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473    0.6782    0.4973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9375    0.8090   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684   -0.5394   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0148   -0.2632   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764    0.5897    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376    1.7105    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    0.8795   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    1.9330   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    1.7448    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524    0.6147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693   -1.1596   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503   -0.2322   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962   -2.4218    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
97963

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
11
8
5
7
10
4
9
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
12 0.36
13 0.36
17 0.5
2 -0.65
3 -0.57
4 -0.99
5 0.33
6 0.28
7 0.66
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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_CONFORMER_ID>
00017EAB00000001

> <PUBCHEM_MMFF94_ENERGY>
9.3236

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17822302274816406391
137420 1 11838126218232125440
18185500 45 18047474417706189474
20653091 64 18343301461617959161
21040471 1 17904760329645899064
23552333 60 18202001049216105233
23552423 10 18409166619322251013
23552449 11 18341879797451921977
24536 1 17632006460281490817
29004967 10 17917712361919954874

> <PUBCHEM_SHAPE_MULTIPOLES>
142.05
3.16
1.47
0.8
2.87
0.27
0.08
-0.55
0.61
-0.79
-0.21
-0.24
-0.15
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
261.285

> <PUBCHEM_SHAPE_VOLUME>
90.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM014246: 1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-N-(2-hydroxyethyl)-N-methyl-1-pentanesulfonamide

Structure for CHEM014246: 1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-N-(2-hydroxyethyl)-N-methyl-1-pentanesulfonamide