ContaminantDB: Showing structure for CHEM061869: Ethyl 3-{[2-(aminocarbonyl)-3-thienyl]amino}-3-oxopropanoate

2807693
  -OEChem-09202609123D

29 29  0     0  0  0  0  0  0999 V2000
    4.2338   -0.1421   -0.5050 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045    0.2650    0.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -2.4844    0.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   -0.4112   -1.3289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779    2.4390    0.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520   -0.3177    0.4521 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    2.6880   -0.0616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -0.5430    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -0.6525    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995    0.4642   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439   -1.2718    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -1.8241   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   -1.7524   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376   -0.2690   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327    0.6875   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510    1.8729    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0652    1.2518   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -1.3862    1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870    0.2383    1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104    0.6566    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -2.7724   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3128   -2.5687   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679    1.4573   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1112   -0.1694   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7977    1.5853   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5311    0.4987    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8000    2.0985    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746    2.3080   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120    3.6942    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  2  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 15 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>
2807693

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
24
90
126
52
107
155
145
167
64
143
160
82
68
168
7
134
80
152
158
38
60
10
156
131
130
45
139
114
69
100
81
85
151
138
128
147
78
25
104
101
57
20
141
83
117
30
153
36
109
27
150
157
165
135
159
12
72
91
116
96
23
146
33
16
163
133
46
49
73
125
162
149
28
132
87
99
11
75
88
61
26
111
144
76
148
31
127
9
63
94
136
19
51
6
108
54
56
113
103
95
102
164
112
115
37
166
86
70
84
79
154
53
48
137
129
98
77
15
5
122
161
140
18
39
2
110
59
42
47
66
44
3
22
142
21
121
34
92
106
67
124
120
35
74
97
105
58
29
118
50
93
40
123
8
71
65
89
14
55
13
43
32
4
17
119
41

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 -0.05
11 0.57
12 -0.15
13 -0.11
14 0.66
15 0.28
16 0.71
2 -0.43
20 0.37
21 0.15
22 0.15
28 0.37
29 0.37
3 -0.57
4 -0.57
5 -0.57
6 -0.49
7 -0.8
8 0.06
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 9 anion
5 1 8 10 12 13 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>
7

> <PUBCHEM_CONFORMER_ID>
002AD78D00000001

> <PUBCHEM_MMFF94_ENERGY>
26.2466

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18264211477155672378
11471102 20 18411421687479454434
12403259 415 18261122901906741619
12654215 9 18410578426849385200
12730499 353 18260838068492809683
13081056 2 18261392218105415197
14252887 29 10447925083497460535
14528608 73 18336257982252544063
15342168 16 18188212112652653069
17834072 33 18342734127178174831
18186145 218 18335411366287834119
18335252 114 18268701707183132789
192875 21 18131634452332165784
20645477 56 18114184146548810643
20645477 70 18272938223540993278
212847 35 18113620053886012854
21478907 32 17762621686037075198
21486144 27 18261390091458352182
221357 26 18339075978582792965
22224240 67 8213556884589322950
22289505 5 18338233769597082516
22892500 29 18409729564970084382
23402655 69 18343301474344533839
23559900 14 18343019991363814882
25 1 18335137583460679778
2748010 2 18051708929812657690
3014063 31 18337952281804593693
3060560 45 18131074805636350366
3524813 1 18113892736917112404
4072396 5 18410282602666539770
474 4 18411699881127336571
495365 180 18201148936368281906
633830 44 18409721859920275927
81228 2 17244151740719344747
9971528 1 18202280261103896154

> <PUBCHEM_SHAPE_MULTIPOLES>
320.26
10.59
2.44
0.87
14.52
0.96
0.07
4.12
2.19
-2.62
-0.25
0.34
-0.12
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
643.491

> <PUBCHEM_SHAPE_VOLUME>
188.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM061869: Ethyl 3-{[2-(aminocarbonyl)-3-thienyl]amino}-3-oxopropanoate

Structure for CHEM061869: Ethyl 3-{[2-(aminocarbonyl)-3-thienyl]amino}-3-oxopropanoate