ContaminantDB: Showing structure for CHEM013712: 4-[Methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]butyl 2-methylprop-2-enoate

92342
  -OEChem-10091910343D

14 14  0     0  0  0  0  0  0999 V2000
    3.9695   -0.0686   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451    1.2172    0.0009 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927   -0.6600   -1.0842 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707   -0.6634    1.0902 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265   -1.1772   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724    0.0224   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594   -0.0186   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111    1.2332    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751   -1.1442   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017    1.2401    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563    0.0191   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    2.1790    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -2.1190   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    2.1796    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92342

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 -0.15
11 0.49
12 0.15
13 0.15
14 0.15
2 -0.34
3 -0.34
4 -0.34
5 -0.62
6 -0.14
7 1.16
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 5 acceptor
6 5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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_CONFORMER_ID>
000168B600000001

> <PUBCHEM_MMFF94_ENERGY>
16.5051

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413671318508527174
10857977 72 18334573564075817064
12032990 46 18410020927067115570
12932764 1 17988924483029363432
14128692 85 18059568148010838494
14325111 11 18410855473451056484
16945 1 18410856594294979014
193761 8 17618223249072578080
20201158 50 18333448724904719954
21040471 1 18266741457758776164
23235685 24 18408881837157250016
23402655 69 18196074574611822293
23552423 10 18335140886174050700
2748010 2 18123470480001772822
29004967 10 18335425659733124040
3248919 1 18040151824962989180
369184 2 17561362898205040769
5084963 1 18059851822005549313
528886 8 18410288086405976496

> <PUBCHEM_SHAPE_MULTIPOLES>
201.44
4.92
1.29
0.74
1.77
0.15
0
-0.22
-0.01
0.01
0
-0.34
-0.09
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
414.488

> <PUBCHEM_SHAPE_VOLUME>
119.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013712: 4-[Methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]butyl 2-methylprop-2-enoate

Structure for CHEM013712: 4-[Methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]butyl 2-methylprop-2-enoate