ContaminantDB: Showing structure for CHEM043024: methyl 5-[bis(2-methoxy-2-oxoethyl)amino]-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate

11516837
  -OEChem-10101914523D

45 45  0     0  0  0  0  0  0999 V2000
    0.0731    1.1011    1.4559 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518    2.7101    2.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    2.4716   -1.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314   -3.1788    1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917   -1.2652   -1.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159    1.2569    1.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949    0.9742   -2.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -1.2713    2.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -1.9718   -0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9836   -0.0395    0.1849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719   -1.4179   -2.9497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213    0.2437    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724    0.3521   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594   -0.1028   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132    1.0225    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681    1.0463    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890   -1.3896    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623    0.1330   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7260    1.6247    1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427    1.4626   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496   -1.9010    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869   -1.1586   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.8290   -1.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856    3.3982    2.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199    2.9794   -2.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394   -3.8075    2.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3809   -2.4433   -1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    0.7100    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    1.9225    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640   -1.4288   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -2.0728   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    0.0954   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710    0.9629   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273    4.2232    3.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659    2.7211    3.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192    3.8066    2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2148    2.1875   -2.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4438    3.7743   -2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832    3.3991   -2.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225   -4.8157    2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -3.8826    3.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0784   -3.2492    3.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7674   -2.4755   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878   -3.3365   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2254   -2.4048   -2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 22  1  0  0  0  0
  5 27  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 23  3  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11516837

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 -0.82
11 -0.56
12 0.12
13 -0.18
14 0.02
15 -0.05
16 0.43
17 0.43
18 0.24
19 0.81
2 -0.43
20 0.66
21 0.66
22 0.66
23 0.54
24 0.28
25 0.28
26 0.28
27 0.28
3 -0.43
4 -0.43
5 -0.43
6 -0.57
7 -0.57
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 cation
1 11 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
5 1 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
00AFBBA500000001

> <PUBCHEM_MMFF94_ENERGY>
58.8634

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17481445781147528906
11578080 2 18337402620311038156
11582403 64 17908659009210804477
11796584 16 18114467743719848722
12160290 23 17312813905938429123
12166972 35 16414615082621343285
12549972 3 18411697686082595984
12553582 1 17345776109166681622
12633257 1 17200830866689606531
12788726 201 17694503650729797690
13134695 92 17917434181721607380
13140716 1 17415303666825108944
133893 2 17275102872881933024
13540713 4 18412543249200205568
13583140 156 18343301509005056342
14178342 30 17677595596687152203
14468879 13 18055326245400303657
14955137 171 17200834118395730134
15219462 58 17611986707255784385
15295992 7 18202013101015871409
17349148 13 15985096397275022892
17980427 26 17685732932295065069
192875 21 16271349834266472293
20600515 1 17982201961985036652
21033648 29 18114740417918335941
22182313 1 18341330101562101064
23419403 2 18271820050259061177
23557571 272 18262229027621129577
23559900 14 18334303105516173198
244849 19 18412258462777290395
25147074 1 15913052053068868816
4015057 19 17988915643960638929
469060 322 17551213504206685119
59554788 62 17767966798384906147
6049 1 18339654441488322640
613672 6 17682684283005089667
7615 1 15936958747250247449
9658208 31 18260542291348622241
9981440 41 17697840964292761912

> <PUBCHEM_SHAPE_MULTIPOLES>
502.58
9.18
3.95
3.24
3.07
0.64
-0.56
0.29
2.45
-1.84
-2.54
-0.73
0.04
8.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1020.361

> <PUBCHEM_SHAPE_VOLUME>
294.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043024: methyl 5-[bis(2-methoxy-2-oxoethyl)amino]-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate

Structure for CHEM043024: methyl 5-[bis(2-methoxy-2-oxoethyl)amino]-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate