ContaminantDB: Showing structure for CHEM013926: 1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-N-methylpentane-1-sulfonamide

109969
  -OEChem-10101915323D

25 24  0     0  0  0  0  0  0999 V2000
   -2.4165    0.4408   -0.6340 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -0.3192    1.9507 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435    1.4482    1.7309 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027    1.8106    0.8717 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475    1.9396   -0.7302 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450   -1.4933   -0.2125 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657   -0.9464    1.4974 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    0.9372   -1.4990 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -0.5276   -1.6529 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544   -1.6886    0.7301 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459   -1.5963   -0.8607 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -0.2052    0.8073 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    0.8365   -1.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367    1.4196    0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753   -0.8251   -1.0691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665    0.4341    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.0546    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -0.4276    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    0.1415   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993   -0.8509   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1936   -1.5826   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1996   -1.3976   -1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759   -0.9405    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798   -2.4156    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096   -1.9915   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  1 14  2  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 20  1  0  0  0  0
 12 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
109969

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
13
35
30
28
46
8
10
51
11
44
24
4
7
32
47
15
31
25
20
43
41
34
14
38
16
9
6
49
18
19
40
22
39
12
33
27
45
3
36
42
21
5
29
50
2
23
48
17
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.33
10 -0.34
11 -0.34
12 -0.34
13 -0.65
14 -0.65
15 -0.91
16 0.68
17 0.68
18 0.79
19 0.68
2 -0.34
20 1.02
21 0.36
22 0.42
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 acceptor
1 14 acceptor
1 15 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0001AD9100000001

> <PUBCHEM_MMFF94_ENERGY>
10.311

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.24

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18342457015038865253
11086676 242 15626231242423831347
12382932 28 13038898980218145743
12423570 1 12293149686666166480
12491281 212 16443353009462212599
12654903 92 16877949342684999447
12808571 1 16226332495451851277
13172582 1 14764633040430824701
13296908 3 17274820238073836367
13299463 15 17967827075290155283
13705890 14 18335696169563460367
144361 1 17386565743666879960
14943859 89 13262691335020629988
15775835 57 17822571608168555957
16945 1 18120102929014788529
17834072 14 18131340887096350138
18186145 218 16877672257196461518
18981168 100 14129352843746641509
20361792 2 17418092139570568353
21501502 16 18260554432751611253
22802520 49 17676497180365823761
23402539 116 17168134616298812478
23419403 2 17700377413254003976
23557571 272 18262500568449065969
23559900 14 17676210161482944418
25 1 15792300284597742608
2748010 2 16734690768783185105
296302 2 18411695483207581840
3286 77 18340761624286177599
430814 3 11818998482542121176
81228 2 16700629891409039169

> <PUBCHEM_SHAPE_MULTIPOLES>
339.29
5.51
1.73
1.55
2.15
0.1
-0.09
-2.18
1.04
0.02
-0.06
-0.07
0.19
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
699.83

> <PUBCHEM_SHAPE_VOLUME>
194.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013926: 1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-N-methylpentane-1-sulfonamide

Structure for CHEM013926: 1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-N-methylpentane-1-sulfonamide