ContaminantDB: Showing structure for CHEM009332: 1,3-Isobenzofurandione, tetrahydromethyl-

95332
  -OEChem-10101915423D

22 23  0     1  0  0  0  0  0999 V2000
   -1.9421    0.2344    0.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072    2.4030   -0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -2.0394    0.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989    0.6325   -0.6324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3185   -0.8145   -0.8532 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1811    0.8660    0.4471 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8058   -1.8426   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.2230   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087   -0.2968    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893   -0.9907    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410   -1.4991    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898    2.1242    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692    1.0812   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.9094   -1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    1.0528    1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   -1.9565   -1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112   -2.8244   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577   -0.1500    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688   -2.2795    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    2.9961    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    2.3464    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    2.0063   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
95332

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
10 0.66
11 -0.29
18 0.15
19 0.15
2 -0.57
3 -0.57
4 0.06
5 0.06
6 0.14
7 0.14
8 0.66
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0001746400000004

> <PUBCHEM_MMFF94_ENERGY>
11.3375

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.486

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17038174545082049893
12524768 44 18410295830411359135
137420 1 11805105006358419278
15557651 10 17415287401213934472
16945 1 18409729530214674346
18185500 45 17547278369049087238
193761 8 18410855460186320548
20511035 2 18199734891358391100
21040471 1 18048883991618175598
21501502 16 18411420592041111501
21922407 69 16443061716385455052
23419403 2 14360095967378067835
241688 4 17190665572304530600
2748010 2 18267583700581706420
5084963 1 18058438825125830697
528862 383 16748174281769596833
53812653 166 17546167402880955713

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
2.75
2.54
0.86
0.3
0.52
-0.06
0.14
0.63
0.02
-0.13
0
-0.2
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
488.636

> <PUBCHEM_SHAPE_VOLUME>
127.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009332: 1,3-Isobenzofurandione, tetrahydromethyl-

Structure for CHEM009332: 1,3-Isobenzofurandione, tetrahydromethyl-