ContaminantDB: Showing structure for CHEM025158: 3-Formyl-6-hydroxyindole

10103438
  -OEChem-09042103283D

19 20  0     0  0  0  0  0  0999 V2000
    3.8938   -0.0897    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465   -0.6585    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781    1.8907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638   -0.3179   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928    0.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608   -0.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223    1.3194   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -1.4971   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    1.0274    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319   -0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038   -1.3997   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459   -0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    2.8852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073    1.9407   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349   -2.4751   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    1.9982    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919   -2.3144   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711   -2.0545   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -0.9931    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10103438

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 0.08
11 -0.15
12 0.6
13 0.27
14 0.15
15 0.15
16 0.15
17 0.15
18 0.06
19 0.45
2 -0.57
3 0.03
5 -0.15
6 -0.09
7 -0.3
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
19

> <PUBCHEM_CONFORMER_ID>
009A2A8E00000001

> <PUBCHEM_MMFF94_ENERGY>
18.5417

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.537

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18340490066283587955
10857977 72 18411971464440910696
11206711 2 18335704914127489828
11471102 20 18410005581064311277
12032990 46 18410862078694156278
12897270 3 18410008819000205927
13380535 21 18126014762360883392
14252887 29 18130239219448187127
14325111 11 18410575050709606880
16945 1 18410575110501512934
193761 8 17978510827993094819
20201158 50 18334295379118232803
20871998 184 18130505236794901629
20871998 22 18271257036066013055
21501502 16 18265333902222852514
23402539 116 18339631313305854390
23402655 69 18195790909333568613
23463225 33 18409449167734642214
23552423 10 18188777136721583654
2748010 2 18267866069022520894
3312278 4 18411136896645534081
369184 2 16732986375478423024
5084963 1 18272371975126333640
528886 8 18411695504276242931
8809292 202 18114748251685222979

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
5.02
1.66
0.59
0.51
0.22
0
-1.17
0
0.17
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
508.942

> <PUBCHEM_SHAPE_VOLUME>
124.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM025158: 3-Formyl-6-hydroxyindole

Structure for CHEM025158: 3-Formyl-6-hydroxyindole