ECMDB: Showing structure for #

439415
  -OEChem-09232116183D

47 49  0     1  0  0  0  0  0999 V2000
    2.5641   -0.2586    1.3642 S   0  3  2  0  0  0  0  0  0  0  0  0
   -0.1752   -1.6387    0.9991 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -4.3866   -0.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -3.0910   -1.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573   -0.6589    0.1380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798    0.6236    0.0293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    1.0618    0.2682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295    3.2954    0.2253 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256    3.2491   -1.7653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    3.6579    0.0745 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634   -2.2830    0.3821 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4171   -3.0986   -0.7856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8190   -2.3135   -1.1778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3383   -1.8681    0.1808 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9460   -1.2056   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0822    0.3198    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156    0.6341    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244   -0.6117    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -1.6602    2.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408    1.5461   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600    1.4125    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    2.0699   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845    2.7925    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040    2.4118    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950   -2.9555    1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -3.2453   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -1.4543   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -2.6407    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -0.4894   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843   -1.6758   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412   -4.8504   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772    0.5894    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490   -0.4862   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675   -3.8777   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -1.5056   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -1.2753    2.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104   -2.3399    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346   -2.1924    2.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904    2.3411    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092    1.3052   -1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5575    1.2961   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592    2.3285   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    2.8489    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6928    3.6171   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439    3.9845   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278    3.2851    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370    4.6570    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  1  0  0  0  0
  4 34  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 18  2  0  0  0  0
  6 21  1  0  0  0  0
  7 17  2  0  0  0  0
  7 24  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 22  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 23  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
439415

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 cation
1 10 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 9 cation
1 9 donor
3 5 6 18 cation
3 5 7 17 cation
3 7 8 24 cation
5 2 11 12 13 14 rings
5 5 6 17 18 21 rings
6 7 8 17 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0006B47700000003

> <PUBCHEM_MMFF94_ENERGY>
47.3382

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.74

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17474671032409993774
10616163 171 18337951190618637000
10670039 82 18409733993392784884
10759866 29 18260265265915618136
10871710 139 18266462203142994686
10906281 52 18411143507438764929
12173636 292 18341320163197506820
12553582 1 17979346791937952114
12788726 201 18268419312323687334
13140716 1 18268700792180785075
13583140 156 17242720996781115827
138480 1 17475235695727564994
14117953 113 17975687299724844596
14251757 17 17843428231772885374
14251757 5 18124042479588625260
14787075 74 18041839648658898955
14790565 3 18341059570516086409
17492 54 18337659940734054567
20101258 96 17472432413840221938
20642791 35 17691118657580035123
20715895 44 17684914818303719221
21033648 29 17698407024520106346
22149856 69 17842836617678034289
22907989 373 18266163097272799805
23366157 5 17974852765803415835
23558518 356 17834674899255204265
23559900 14 17982162319051700872
2748010 2 18054788382498375795
44154327 71 18410569574436355170
5939293 188 17544755629760902762
6034566 193 18267325203876124425
6287921 2 18055074250672397980
7288768 16 17096652196282178216
7364860 26 17408791130029817891
7808743 9 18339926025709231896
9709674 26 17765146177703077755
9981440 41 18408885114043562114

> <PUBCHEM_SHAPE_MULTIPOLES>
450.26
8.01
5.22
1.34
6.72
0.33
-0.03
-8.18
0.96
-0.95
1.71
1.51
0.54
-2.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
932.367

> <PUBCHEM_SHAPE_VOLUME>
260.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xb1ddd518>