ContaminantDB: Showing structure for CHEM013627: N-[3-(Dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-1-heptanesulfonamide

105446
  -OEChem-10101915323D

45 44  0     0  0  0  0  0  0999 V2000
    2.4582    0.7130   -0.7957 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445    0.8108    1.7046 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    2.8029    0.8622 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620    1.8165   -1.4604 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -0.2295   -0.7559 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645    2.2218   -1.1781 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254    1.8965    0.7919 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698    2.4342    0.7186 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452    0.3748    1.4103 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740    0.2288   -1.1006 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608   -0.4327   -1.5707 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520   -1.2627    1.0941 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2937   -0.6149    1.4930 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1948   -2.2381   -0.5592 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0543   -3.2879    0.9771 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -2.8575   -0.9556 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324    1.7072   -1.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541   -0.6986   -1.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897    0.9526    0.2511 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3995   -1.4884   -0.3502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    1.4922    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    1.0455   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    1.3865   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076    1.1490    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378    0.0274   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585   -1.0463    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707   -0.1215    1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6589   -0.0359    1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5883   -0.2023    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700   -2.3679   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6882   -2.5884    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2476   -1.5870   -1.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    1.9072    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -1.1080    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945    0.0081    2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8600    0.9537    1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021   -0.7491    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6272   -0.0796    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3925    0.6110   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6791   -2.4985    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6534   -3.5477    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9343   -2.6723    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140   -1.5267   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0107   -0.7858   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0669   -2.5315   -2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  1 18  2  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 26  1  0  0  0  0
 14 30  1  0  0  0  0
 15 30  1  0  0  0  0
 16 30  1  0  0  0  0
 19 27  1  0  0  0  0
 19 33  1  0  0  0  0
 20 29  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
 28 29  1  0  0  0  0
 28 36  1  0  0  0  0
 28 37  1  0  0  0  0
 29 38  1  0  0  0  0
 29 39  1  0  0  0  0
 31 40  1  0  0  0  0
 31 41  1  0  0  0  0
 31 42  1  0  0  0  0
 32 43  1  0  0  0  0
 32 44  1  0  0  0  0
 32 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
105446

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
47
31
94
78
97
10
30
93
8
89
105
87
103
65
40
83
6
32
102
5
9
48
72
64
23
43
34
99
106
86
44
104
61
17
101
28
25
77
58
2
46
82
26
67
66
118
117
79
91
75
108
90
80
60
95
76
110
109
33
11
52
24
19
14
4
96
112
107
56
70
20
42
35
114
27
3
71
53
120
21
73
54
116
49
45
15
38
51
85
69
39
81
29
98
111
37
88
74
57
55
115
119
13
18
63
113
84
22
50
92
36
100
16
62
59
68
41
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.33
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 -0.34
15 -0.34
16 -0.34
17 -0.65
18 -0.65
19 -0.91
2 -0.34
20 -0.81
21 0.68
22 0.68
23 0.68
24 0.79
25 0.68
26 0.68
27 0.36
29 0.27
3 -0.34
30 1.02
31 0.27
32 0.27
33 0.42
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 17 acceptor
1 18 acceptor
1 19 donor
1 20 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
00019BE600000001

> <PUBCHEM_MMFF94_ENERGY>
26.4191

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.314

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17988928830074337104
11135609 12 18340217335839342366
11545043 162 18201716233134587952
117089 54 17899989518834976411
11796584 16 18261382339522190536
12422481 6 16702021963935773420
12633257 1 16200148863129378434
12760667 363 18411698829124495755
13009979 54 18335428984133386916
13782708 43 18059575742515772982
14211702 104 18411985767415787878
14251751 18 18411421722113584006
14739800 52 9871473071995842782
14950920 106 16773797064430904402
14955137 171 18202845457425693488
15183329 4 15140963950806883254
15352257 5 18341614768659991750
15510800 12 18341898536526987135
15799311 1 18265062332295730162
17349148 13 18260552242639881090
17913733 40 14549020949397136038
18222031 100 18040996220762267084
18927931 339 18408889524763626959
21033648 29 15194748756654782963
21682296 61 17560523902762547750
21756936 100 10592040263162892252
2303208 19 18060138726728302854
23559900 14 18337942484709729200
23569914 2 10811590930098432550
249057 3 18040711442486552261
25122255 55 18341897385702084894
2838139 119 9007068946024309242
2916195 48 8430304737359795902
3004659 81 18113612421628907554
312425 54 18272650109077359578
392239 28 15626218035678925650
397830 11 18200579402836872184
4073 2 18272653394869810690
463206 1 18191864737335289923
474113 269 18128813222372968231
484985 159 18341612603653128563
5104073 3 17989489640965565544
531348 171 17751916926685487980
559249 180 18335417929050596837
5718773 13 18198615730467044927
7970288 3 18049159166116214331

> <PUBCHEM_SHAPE_MULTIPOLES>
531.59
15.32
2.94
1.51
25.21
1.28
0.1
11.84
0.21
-2.6
-0.03
0.59
-0.12
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1095.972

> <PUBCHEM_SHAPE_VOLUME>
306.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013627: N-[3-(Dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-1-heptanesulfonamide

Structure for CHEM013627: N-[3-(Dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-1-heptanesulfonamide