ContaminantDB: Showing structure for CHEM043807: deaminiertes Metoprolol / 2-hydroxy-3-(4-(2-methoxyethyl)phenoxy)-Propanolsäure

3043944
  -OEChem-10101915183D

33 33  0     1  0  0  0  0  0999 V2000
   -1.5625    0.6156    0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7106    0.8135   -0.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1759    1.6764    0.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583   -1.2929   -1.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765   -0.9729    0.9100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.8128   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394   -1.3263   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996    0.1447    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242   -0.5420    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -1.3256    0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    0.1803   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017    1.0761   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.8455    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4361    0.6606   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7932    0.9052   -0.3647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1880   -0.5356   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7022    1.5814    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362   -1.2817   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021   -2.3864   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032   -0.9843    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506   -0.5872    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332   -2.0983    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    0.5926   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    0.5205   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0789    2.1401   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -1.2477    1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    1.4534   -1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652    1.2782   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1463    1.6491    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199    1.5879    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6478    2.6091    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7006    1.1868    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215   -2.2279   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  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
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3043944

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
53
111
9
84
21
99
16
82
124
117
25
107
57
65
94
77
29
3
30
17
131
13
41
121
122
39
48
112
43
26
100
7
66
50
55
61
101
132
15
28
91
69
31
109
19
56
108
67
81
127
72
64
14
126
51
79
18
85
118
11
113
52
58
128
92
23
125
38
63
35
97
6
71
34
93
80
59
78
47
73
83
96
86
5
4
90
110
54
87
24
129
130
68
44
89
60
10
75
40
46
27
120
76
62
106
37
32
42
119
22
8
70
74
36
123
33
105
98
116
103
104
115
20
88
114
49
2
45
102
12
95

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 -0.15
11 -0.15
12 0.28
13 -0.15
14 -0.15
15 0.34
16 0.66
17 0.28
2 -0.56
22 0.15
23 0.15
26 0.15
27 0.15
29 0.4
3 -0.68
33 0.5
4 -0.65
5 -0.57
6 -0.14
7 0.14
8 0.08
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 16 anion
6 6 8 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
002E726800000001

> <PUBCHEM_MMFF94_ENERGY>
40.0076

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.665

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15769768036155177335
11287383 113 18343865515636392594
11401426 45 17675923187887824269
11543360 7 18202562856745161710
11806522 49 18187366531990884460
12119455 92 13190340170898259027
121448 382 17312823805606204659
12236239 1 18408884010590023959
124424 183 13406797722223245269
12670546 56 12251899304732205998
128620 24 18408605850874554039
13167823 11 18339922610793792438
13675066 3 9871453327471922446
13760787 5 15051730855123278542
14123238 8 18411136943863644758
14787075 74 18410007775745406096
15531645 54 9511471021419832882
17349148 13 16877949308583730012
17834072 33 18272368681134304868
17844677 252 18059301967639762400
19489759 90 14273448180488741613
19784866 170 14261364539441896955
200 152 18187365419989993575
20681677 155 18338237064401254049
23402539 116 17603301527220886997
23402655 69 17532088302737465173
23559900 14 17987515910420140542
2916195 48 18408037429449601184
300161 21 18187921738645947653
34797466 226 17561089132905999980
4072396 5 16009020675411012160
4325135 7 18343299305507362292
5104073 3 18261114019566162448
69090 78 18334295366359918326
6913067 236 17095791196535232510
7495541 125 17703500065237139202

> <PUBCHEM_SHAPE_MULTIPOLES>
320.51
11.66
1.56
1.04
2.06
0.12
-0.04
2.06
0.89
0.25
0.15
-0.29
-0.1
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.117

> <PUBCHEM_SHAPE_VOLUME>
186.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043807: deaminiertes Metoprolol / 2-hydroxy-3-(4-(2-methoxyethyl)phenoxy)-Propanolsäure

Structure for CHEM043807: deaminiertes Metoprolol / 2-hydroxy-3-(4-(2-methoxyethyl)phenoxy)-Propanolsäure