Bovine Metabolome Database: Showing structure for BMDB0063607 (desmetryn)

13904
  -OEChem-10091909203D

29 29  0     0  0  0  0  0  0999 V2000
   -1.0115   -2.9314    0.4419 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269    1.2482    0.0453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.4819   -0.0747 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002   -0.6767    0.2261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402    1.6519   -0.1887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875   -0.4703    0.1064 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    0.5000    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675    1.4400    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005   -0.1689   -1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708    0.6676    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877    0.8489   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487   -1.1699    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651    1.1154   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212   -3.5366   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487   -0.2686    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678    2.2467   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    0.8966    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389    2.2377   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114    1.9163    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290   -0.8819   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2452   -0.7178   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038    0.5696   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    2.6480   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4118    0.4038   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9933    1.9225   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4841    0.6167    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045   -4.6296   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -3.2125    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -3.1749   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4 10  2  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13904

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
52
19
16
33
48
51
37
54
38
60
13
43
21
31
55
50
24
40
35
47
30
57
27
56
63
26
29
10
18
61
9
62
46
44
22
25
28
36
15
42
39
14
17
41
12
4
49
53
6
3
59
7
11
20
2
5
23
58
34
32
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.33
10 0.72
11 0.72
12 0.72
13 0.37
14 0.23
16 0.4
2 -0.87
23 0.4
3 -0.62
4 -0.62
5 -0.87
6 -0.62
7 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 14 hydrophobe
1 2 donor
1 5 donor
3 7 8 9 hydrophobe
4 2 3 4 10 cation
4 3 5 6 11 cation
6 3 4 6 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0000365000000001

> <PUBCHEM_MMFF94_ENERGY>
34.77

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18265612087254724911
11322862 65 18409172133664834934
116883 192 17980481487927533951
12500047 106 18339919424386695944
12532896 13 18411414029225718174
12553582 1 17329157278317479118
12716758 59 18411706512477746106
13380535 76 18335700520692469771
15669948 3 18190178078213515528
16945 1 18264211485555553338
18186145 218 18342742866677362892
193761 8 17760649561355264689
20279233 1 18201442497562610172
20510252 161 18271529792132467105
20524608 308 18338799043127797754
20645476 183 17968392215998865534
20645477 56 18409449232265172880
20645477 70 18119519935256047029
20671657 1 18124594184990734683
20711985 365 18120655996116482446
20871998 184 18125446559900082862
21524375 3 18259980453343149313
23402539 116 18269261512692608853
23526113 38 17918274255501306256
23557571 272 18126294266570350852
23559900 14 18342182172588970572
23598291 2 17532096175502085670
257057 1 17331111114400269570
2748010 2 18337688450310461119
3071541 12 17907015076002191737
3071541 250 17692257330893604943
3071541 37 18190746328008861159
3250762 1 17766831007020792137
366044 4 18408601461644830897
43471831 8 18335700490633057995
474229 33 18336545014774601675
633830 44 18201719496846119845
69090 78 18412257358939137628
7364860 26 18051691044957037255
81228 2 17975127952979413323
81539 233 18115303359228314871
88987 49 18263652921328282988
9709674 26 18271527623511352150

> <PUBCHEM_SHAPE_MULTIPOLES>
267.06
6.16
3.22
0.77
1.49
4.1
0.08
-4.78
0.25
-1.14
-0.05
0.44
0.09
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.952

> <PUBCHEM_SHAPE_VOLUME>
164.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063607 (desmetryn)

Structure for BMDB0063607 (desmetryn)