Human Metabolome Database: Showing structure for HMDB0015175 (Thalidomide)

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5426
  -OEChem-09101623493D

29 31  0     1  0  0  0  0  0999 V2000
   -1.3627   -0.0566   -2.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379    2.5651   -0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584   -1.9761    0.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111   -0.5033    0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    0.3778    0.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101   -0.2925   -0.9555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    0.6544    0.1522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9692    0.0997    1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    0.3851    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655    0.0514   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469    1.3548    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093   -0.8932    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    0.6439    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603   -0.7154    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1199   -0.1933    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    1.1348   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700   -1.6556    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6522    0.2004    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834   -1.1813    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    1.7390    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129    0.5551    2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238   -0.9831    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513    1.4639    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287   -0.0552    2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549   -0.6702   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197    2.1966   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637   -2.7177    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832    0.5416   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109   -1.8857    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5426

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
4
6
5
3
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.57
11 0.54
12 0.54
13 0.09
14 0.09
15 0.57
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
4 -0.57
5 -0.42
6 -0.49
7 0.36
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 5 11 12 13 14 rings
6 13 14 16 17 18 19 rings
6 6 7 8 9 10 15 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>
3

> <PUBCHEM_CONFORMER_ID>
0000153200000001

> <PUBCHEM_MMFF94_ENERGY>
46.1967

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.69

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18408042922712382880
12236239 1 17918276454529836369
13140716 1 18193271030408914688
13581323 91 16558751204478439297
13862211 1 18337108969782389114
13965767 371 16768770995138229073
14386348 63 17530969085588705867
15309172 13 18409169913129708962
15375462 189 18131627872589928640
15375462 478 18059580169914690713
15848702 151 18130514024124240566
16945 1 18409164407751567288
17844478 74 17821447941438940004
1813 80 18271259218194158420
18175812 5 17531252798280248787
18186145 218 18413386532059322934
18785283 64 17898857009004528396
19422 9 17988925552439394287
200 152 18341891892327760401
20279233 1 17458348537007009834
20344682 1 17530682108764371711
20645477 70 18334293128719042882
21267235 1 18411989031485210350
22094290 60 16226047764694693101
23175994 123 18114187414565424292
23402539 116 18271522014252375808
23557571 272 16732979795472436108
23559900 14 16153704276633714122
2748010 2 18192704554213451068
3286 77 18333453161922382821
465052 167 18342746251591490847
474 4 17914041256089113392
5104073 3 18412266095008048769
77492 1 17846498140576878393

> <PUBCHEM_SHAPE_MULTIPOLES>
357.57
8.82
1.59
1.12
2.15
0.28
0.26
-1.49
-0.71
-1.36
-0.07
1.15
0
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
795.302

> <PUBCHEM_SHAPE_VOLUME>
188.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for HMDB0015175 (Thalidomide)

Structure for HMDB0015175 (Thalidomide)