Bovine Metabolome Database: Showing structure for BMDB0004077 (4,6-Dihydroxyquinoline)

440738
  -OEChem-09032120473D

19 20  0     0  0  0  0  0  0999 V2000
    3.4578   -0.9437    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420   -2.3677   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494    1.6819   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077    1.0343   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -1.0409    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    1.7595   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -1.1434    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568   -0.3022    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143    1.0927   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965   -0.3661    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    0.9687    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210   -2.1266    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729    2.8466   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944    2.6919   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326    1.6742   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412   -0.8943    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004    1.5922    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695   -0.2807    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  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  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440738

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.15
11 -0.14
12 -0.05
13 0.15
14 0.15
15 0.4
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.57
3 -0.6
4 0.09
5 0.1
6 -0.15
7 -0.15
8 0.47
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
0006B9A200000001

> <PUBCHEM_MMFF94_ENERGY>
35.9188

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18412549820552922375
14325111 11 18410573985162383905
16945 1 18410575080378765061
17844478 74 17968388921943513697
193761 8 18194682793983977605
19973954 147 18337955721808913028
20201158 50 18342175527203723894
20871998 184 18201442531579606879
21040471 1 18410575058940981761
21501502 16 18339644558784281652
2334 1 18122626316658483238
23402539 116 18271793593529491309
23463225 33 18263925449692962874
23552423 10 18116996782838417348
23559900 14 18270120107558789118
25 1 17829312611085347421
2748010 2 18267021854403225093
369184 2 18341612641780202993
5084963 1 18202279182555265601
528886 8 18266734688769089489
7364860 26 18270683202876654928
8809292 202 18334299794170624338

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
4.17
2.01
0.59
0.99
0.17
0
0.45
0
-0.37
0
-0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
504.834

> <PUBCHEM_SHAPE_VOLUME>
123

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0004077 (4,6-Dihydroxyquinoline)

Structure for BMDB0004077 (4,6-Dihydroxyquinoline)