ContaminantDB: Showing structure for CHEM011212: 4,7-Methanoisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydromethyl-, (3aR,4S,7R,7aS)-rel-

32802
  -OEChem-10101916123D

23 25  0     1  0  0  0  0  0999 V2000
    2.1248    0.4611   -0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    2.5287    0.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673   -1.7947   -0.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236    0.5807   -0.1273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0422    0.5378    0.7485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6484   -1.5457   -0.3263 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4096   -0.9315    0.6152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9635   -0.3787   -1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -0.2943    0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504   -1.5676    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314    1.9363   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    1.3109    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709   -0.8431    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.8082    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -2.4775   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774   -1.4276    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -0.0524   -1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005   -0.5855   -1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2201    0.0475    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270   -2.4373    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144    2.4419   -1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7723    1.8487   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157    2.5820    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32802

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
2
5
6
3
8
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
10 -0.29
12 0.66
13 0.66
19 0.15
2 -0.57
20 0.15
3 -0.57
4 0.14
5 0.06
6 0.14
7 0.06
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
5 1 5 7 12 13 rings
7 4 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000802200000001

> <PUBCHEM_MMFF94_ENERGY>
42.7825

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.392

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10224637280368314383
12524768 44 18191864741613724403
13024252 1 17242756206949401362
15557651 10 17315350319769799613
161256 15 18337114582671128881
16945 1 18339080505077038715
17844478 74 18187660131844979123
193761 8 18410571816282864849
21501502 16 18410858784701926235
2334 1 18410854330768034352
23552423 10 18267305519824013982
23559900 14 18052536570338359078
241688 4 18267302036768885696
25 1 17686047306674128101
2748010 2 18340202977710670982
369184 2 18343017765963983490
5084963 1 18130780140614229827
528886 8 17979067193708702643
68250623 7 18270690886456882067

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
2.97
2.22
0.9
0.48
0.79
-0.11
-0.42
-0.01
0.26
-0.07
-0.24
-0.06
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
566.836

> <PUBCHEM_SHAPE_VOLUME>
138.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011212: 4,7-Methanoisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydromethyl-, (3aR,4S,7R,7aS)-rel-

Structure for CHEM011212: 4,7-Methanoisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydromethyl-, (3aR,4S,7R,7aS)-rel-