ContaminantDB: Showing structure for CHEM026961: 4-Hydroxyphthalide

12662077
  -OEChem-09042104453D

17 18  0     0  0  0  0  0  0999 V2000
   -1.9334    1.2702   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    1.6243    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -0.8331    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561    0.6289    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962    1.8312   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    0.5219    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307   -0.1001   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067   -1.7813   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994   -0.7574    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.9017   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    2.4362    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    2.4353   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -2.6607   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795   -0.8825    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406   -2.8873   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3573    1.3429    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12662077

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 -0.15
11 -0.15
14 0.15
15 0.15
16 0.15
17 0.45
2 -0.53
3 -0.57
4 -0.14
5 0.09
6 0.42
7 0.08
8 0.63
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00C1353D00000001

> <PUBCHEM_MMFF94_ENERGY>
26.3592

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.388

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18264493896877339558
12423570 1 10827753415638514154
12897270 3 18410011013823420287
16945 1 18122344571114637697
17990270 104 18267303127590663546
18185500 45 17833552288734231778
193761 8 18266740164704711652
19973954 147 18339080363290350929
21040471 1 18338797935126195716
23552423 10 18334861562933770271
23559900 14 17406273232072428022
241688 4 18192432961354874560
2748010 2 18410292493010741205
5084963 1 18202000993202253562
528886 8 18267298922775184075

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
3.23
2.07
0.59
0.7
0.09
0
-0.05
0
-0.46
0
-0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
462.038

> <PUBCHEM_SHAPE_VOLUME>
114.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026961: 4-Hydroxyphthalide

Structure for CHEM026961: 4-Hydroxyphthalide