ContaminantDB: Showing structure for CHEM061054: 3-Chloro-2-({[(1-methylethylidene)amino]oxy}carbonyl)-4-(methylsulfonyl)thiophene

2819565
  -OEChem-09192618323D

27 27  0     0  0  0  0  0  0999 V2000
    0.5447   -1.3326    1.2991 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5959   -0.6632    0.0562 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    2.2919   -0.8900 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592    0.0067   -0.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784   -1.1223    1.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706    0.0794   -0.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825    2.0667    1.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241    0.2116    0.2017 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134    0.3359   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159    0.0626    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435    1.0433    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    1.5175   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -2.1174   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787    1.1487    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151   -0.7860   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970   -0.8133    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -1.9296   -1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886    1.9740   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062   -1.8095   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565   -2.7601   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085   -2.6491   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1356   -0.8221   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457   -1.7168    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035    0.0636    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771   -2.4467   -0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3083   -2.6432   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639   -1.5465   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2819565

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
54
37
71
87
5
52
81
9
28
39
63
78
53
36
21
49
41
32
7
48
33
25
8
72
76
58
14
77
74
50
68
6
70
30
47
35
88
31
60
66
3
43
34
4
82
67
45
27
19
73
20
10
26
61
22
46
62
59
24
56
2
80
13
29
89
69
12
64
23
79
75
85
57
55
84
16
11
44
38
51
86
18
42
17
15
83
65
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.12
10 0.12
11 -0.05
12 -0.11
13 0.11
14 0.81
15 0.33
16 0.06
17 0.06
18 0.15
2 1.26
3 -0.08
4 -0.65
5 -0.65
6 -0.09
7 -0.57
8 -0.51
9 -0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
1 7 acceptor
1 8 acceptor
5 3 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
002B05ED00000001

> <PUBCHEM_MMFF94_ENERGY>
35.0935

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.407

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18267277937903677241
11806522 49 18409730664291872720
12236239 1 18411422821371939081
12633257 1 14836118884048396087
12916748 109 11818990760507440679
13583140 156 16772938200047134512
14178342 30 18126280840212095610
1420 369 18343304760279631191
14576447 43 18335138713168668126
15342816 4 18260831441273661238
15477762 27 18409171013010368060
1813 80 18261117352508302085
18186145 218 17531519996991356869
18915474 69 18340484590348108807
19141452 34 18053389803259393308
193927 3 18337966631321471435
19422 9 18341619243498436277
200 152 18408039619887897993
20281475 54 18268151968158333676
20291156 8 18411979169949882223
20645477 70 18261957439737749007
20671657 53 18040992934315687733
21256008 61 18260830410207119100
21267235 1 18410865373329672231
212847 35 9655575219101879982
21501925 9 18409726257787367392
21634736 98 18336827622868349959
221490 88 17970918979629403155
22646028 28 18411699902596911087
23402539 116 18261387815594949734
23557571 272 17346609538326797481
23559900 14 18270958071755795208
23598291 2 18264224550967880949
2748010 2 17679045895843256416
2871803 45 18186799162642819919
3004659 81 18408882971023465095
3060560 45 17458619055564482531
351380 3 18410855477577478647
4047638 21 11386364833330465852
449060 23 18411981325675415527
5281201 14 17458338680647935557
7364860 26 18268431403020849616
76465 3 18114736019908124426

> <PUBCHEM_SHAPE_MULTIPOLES>
330.96
9.36
2.28
1.12
7.55
0.39
-0.11
-5.09
1.23
-0.5
0.4
-0.36
-0.24
-0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
645.062

> <PUBCHEM_SHAPE_VOLUME>
202.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM061054: 3-Chloro-2-({[(1-methylethylidene)amino]oxy}carbonyl)-4-(methylsulfonyl)thiophene

Structure for CHEM061054: 3-Chloro-2-({[(1-methylethylidene)amino]oxy}carbonyl)-4-(methylsulfonyl)thiophene