ContaminantDB: Showing structure for CHEM044771: N-carboxymethyl-N-(2-(2-hydroxyethoxy)ethyl)glycin

11063985
  -OEChem-10101915583D

30 29  0     0  0  0  0  0  0999 V2000
    2.6437   -0.2794    0.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278    3.1545    0.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286   -1.9777    0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349    0.6247   -0.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    2.5548   -1.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0156   -1.8223   -1.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219   -0.0624   -0.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269    0.3052    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -0.6840   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963    0.9151    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -1.4024    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488   -1.1669   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    2.2747   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289   -1.7630   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043   -0.6708    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    1.2926   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    0.3573    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158   -0.7140   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -1.6926    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    0.9338    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107    0.7335    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420   -1.4701    1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173   -2.1912    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696   -2.1754    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -1.1885   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8033   -1.3358   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448   -0.5913    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    4.0296    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185   -2.1921    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096    1.1992    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11063985

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 0.33
11 0.33
12 0.28
13 0.66
14 0.66
15 0.28
2 -0.65
28 0.5
29 0.5
3 -0.65
30 0.4
4 -0.68
5 -0.57
6 -0.57
7 -0.81
8 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 cation
3 2 5 13 anion
3 3 6 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00A8D2B100000001

> <PUBCHEM_MMFF94_ENERGY>
29.3513

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.869

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18337964402586820770
10989021 7 18338519775653494457
11357001 24 18410296869862062251
1741750 31 18125158230213369392
20510252 161 18411984645975363994
20645477 56 18265903449567943116
20711985 344 18337939122219302211
20871998 184 18271812293706542511
21061003 4 17131830997075773162
21339142 126 18343301466045126287
21426921 1 18410575050656813936
22943178 12 18130227043711684326
22959321 105 18341613690295438288
2306618 200 18059860523651567562
23380061 127 18408318865829381394
23402539 116 18410570716829597263
23557571 272 18271535225619361804
23559900 14 17983855585041055050
3268164 11 18410290307336663422
4214541 1 18337954477012221722
573450 72 18188478074539767570
58051976 100 18265337214123023510
6049 1 17917135165992575560
68521 5 18408884040428000143
7615 1 17822308872339737094
81228 2 18337399257641087859

> <PUBCHEM_SHAPE_MULTIPOLES>
268.5
8.26
2.92
0.9
14.3
2.02
-0.14
-2.93
-0.16
-3.86
-0.05
-0.6
0.09
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
512.288

> <PUBCHEM_SHAPE_VOLUME>
164.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044771: N-carboxymethyl-N-(2-(2-hydroxyethoxy)ethyl)glycin

Structure for CHEM044771: N-carboxymethyl-N-(2-(2-hydroxyethoxy)ethyl)glycin