ContaminantDB: Showing structure for CHEM014247: 1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-N-(2-hydroxyethyl)-N-methyl-1-hexanesulfonamide

97118
  -OEChem-10091910383D

27 27  0     1  0  0  0  0  0999 V2000
   -3.7692   -0.7091    0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -1.4336    1.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947   -1.4551   -0.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    1.2344    0.1467 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058    1.1669   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.6841    0.4011 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1002    0.6670   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2811   -0.5363   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    1.4149    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152   -0.8288    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853   -1.0000   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039    0.9513    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968   -0.2563   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6495    0.1006    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931    2.2652   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626    0.8556   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470    1.0038    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175   -1.1231   -1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019    2.3554    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -1.9409   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598    1.5782    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341    0.9809    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7629    2.2528    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867   -2.4093    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6175   -0.4103    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172    1.0767    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3039    0.1904    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
97118

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
7
27
25
24
14
12
26
6
8
5
16
28
17
13
9
11
22
15
20
4
29
19
3
10
18
21
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 0.66
11 -0.15
12 -0.15
13 0.08
14 0.28
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.36
23 0.36
24 0.5
3 -0.57
4 -0.99
5 0.14
6 0.33
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 10 anion
6 7 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00017B5E00000001

> <PUBCHEM_MMFF94_ENERGY>
36.4618

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18202561795603480908
12507560 40 18340483378967059368
12932764 1 18059563724226522844
13296908 3 18187638076950569701
13581323 91 18060416910836885773
13675066 3 18335140903860477921
14144814 61 18343582940731413749
14252887 29 18186241736048950984
15076042 46 18130785595038144304
15375462 189 18411694421881116000
15536298 74 18341894091261364470
15775835 57 18131351946531635744
16945 1 18337942514774142957
19422 9 18340210700251766808
20201158 50 17313100864923745176
20279233 1 16588021324838123256
20510252 161 17775010059324064089
20559304 39 18412267259086993100
20645477 70 18335971000431772063
21293036 1 11530486640325380319
22445834 79 18410569561467102578
23402539 116 17489583468330946757
23463225 33 18413392037996490781
23557571 272 14924213920302699500
4072396 5 18130787807631844129
42 15 18410859849853750665
581208 293 17968095352138365856
7364860 26 18271806860915927724

> <PUBCHEM_SHAPE_MULTIPOLES>
265.52
6.97
1.5
0.99
2.66
0.02
0.01
0.57
1.79
-0.82
0.04
0.01
0.18
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
545.835

> <PUBCHEM_SHAPE_VOLUME>
152.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM014247: 1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-N-(2-hydroxyethyl)-N-methyl-1-hexanesulfonamide

Structure for CHEM014247: 1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-N-(2-hydroxyethyl)-N-methyl-1-hexanesulfonamide