Bovine Metabolome Database: Showing structure for BMDB0109655 (Indole-3-acetamide)

397
  -OEChem-09042102203D

23 24  0     0  0  0  0  0  0999 V2000
    2.4494   -0.3498    1.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319    2.0451    0.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   -0.8356   -0.1479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695   -0.1112   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    0.6137   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    0.8103    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    0.0574   -0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    1.9365   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326   -1.4669   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592    0.4423    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   -1.8496   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961   -0.9080    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130   -0.3842    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905   -0.8056   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    0.8064   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201    2.8107   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922    2.9068    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070   -2.2142   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969    1.1745    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352   -2.8939   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132   -1.2273    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326   -0.8590   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7335   -1.1623    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
397

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
8
9
7
10
12
6
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.57
16 0.15
17 0.27
18 0.15
19 0.15
2 0.03
20 0.15
21 0.15
22 0.37
23 0.37
3 -0.8
5 -0.18
6 -0.15
7 0.24
8 -0.3
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000018D00000001

> <PUBCHEM_MMFF94_ENERGY>
21.2164

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.537

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18336270132213831723
10857977 72 18272931630686929389
11578080 2 17677870449189023596
11769659 78 18261109733384121959
12382932 28 18342178851513698667
13024252 1 15502664758461207373
14128692 85 18187649149487035044
15375462 189 18113902675539870634
16945 1 18341060644246613685
17804303 29 18272658909185968430
19049666 15 17415289325607248342
20361792 2 17676481769996681734
20510252 161 18129102229761680808
20645477 70 17976251662875525759
20871998 184 18272651220935981086
21501502 16 18197505240801899213
21501925 9 18198056074515376343
22445834 79 18115023000726972962
232386 152 18337678606340137190
23402539 116 18130500860819507757
23463225 33 18408890632897026398
23552423 10 17830742310992217965
23559900 14 18341892944948156278
2748010 2 18268431415863163949
369184 2 15698001829577655975
43471831 8 18263082111052544530
53812654 25 18272370927207022047
6338986 31 17626930225660697607
7364860 26 18126006215566251704
75552 356 18413108346568592422
77492 1 17822020782881262108

> <PUBCHEM_SHAPE_MULTIPOLES>
251.7
5.22
1.84
0.85
2.74
0.44
0.11
-2.28
0.79
-0.73
-0.08
0.39
-0.06
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
547.598

> <PUBCHEM_SHAPE_VOLUME>
138.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0109655 (Indole-3-acetamide)

Structure for BMDB0109655 (Indole-3-acetamide)