ContaminantDB: Showing structure for CHEM042957: mepindolol

71698
  -OEChem-10131908563D

41 42  0     1  0  0  0  0  0999 V2000
    0.0885   -1.7566   -0.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -2.7016   -1.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512    0.2569    0.7615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559    1.7123   -0.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396   -2.0069   -0.2238 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7319   -0.5241   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9885    1.6522    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295   -2.2666    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428    0.0027   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -1.3292   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778    0.3789    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    1.1559   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793    2.1906   -0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127    1.7652   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    2.4507    1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -2.2332    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069   -0.5138    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -1.8296    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    3.5961   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656   -2.4276    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515   -0.1281   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -0.4865   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    2.0768   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985   -1.8099    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652   -3.3469    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -0.1373    1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    1.2212   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7434    2.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251    1.1896    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947    1.4458   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990    2.3731    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326    3.5122    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039    2.0971    2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662    2.2563    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -3.2676    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5631   -0.2007    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798   -2.5487    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237   -2.5818   -1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739    4.2742   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8789    3.8024   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425    3.8269   -1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 38  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 19  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71698

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 -0.33
16 -0.15
17 -0.15
18 -0.15
19 0.18
2 -0.68
26 0.36
27 0.15
3 -0.9
34 0.27
35 0.15
36 0.15
37 0.15
38 0.4
4 0.03
5 0.28
6 0.27
7 0.27
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
3 7 14 15 hydrophobe
5 4 9 11 12 13 rings
6 9 10 11 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0001181200000001

> <PUBCHEM_MMFF94_ENERGY>
32.529

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.84

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18057899128357569304
10366900 7 18341327889743542916
10498660 4 18262514913465553700
10608611 8 18337954484874344486
10670039 82 18188782768252352380
11221954 11 18339067182162424028
12403259 226 18193843643569402679
12553582 1 18044954599491261727
12633257 1 18265615377199518144
13083527 12 17471304319368920235
13140716 1 18335708174413959643
14026960 21 18411418448863110242
14223421 5 18409451375253016742
15475509 84 14733967205903374041
15806764 133 18055090764843114231
18219364 16 17759814636840018121
18981168 100 18262221227764912510
19049666 15 18266457611822922636
20681677 76 18338793420984030335
21524375 3 18198337549840675466
23419403 2 17030757472023377679
23557571 272 18186522133004661939
23559900 14 18334300824909683782
238 59 17983541231150411476
2748010 2 18335426746708230511
3187 122 18042114526486604249
3524813 1 18128256877350474704
44154327 71 18046352104424210076
6049 1 18339088085752461950
6287921 2 17981617279260038632
7097593 13 17461983385194678858
81228 2 17968385571879468231
84936 182 16819945406048119469
9709674 26 18339074887201767558
9862522 239 18126540501450810528
9925002 15 16257570015950322438

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
6.93
3.96
1.23
3.97
1.28
0.18
1.69
1.8
0.07
-0.92
0.38
0.31
2.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
766.938

> <PUBCHEM_SHAPE_VOLUME>
214

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042957: mepindolol

Structure for CHEM042957: mepindolol