ContaminantDB: Showing structure for CHEM011678: 1H-Isoindole-1,3(2H)-dione, 2-(1-methylethyl)-

67535
  -OEChem-10091913053D

25 26  0     0  0  0  0  0  0999 V2000
   -0.5446    2.4784   -0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976   -2.1326   -0.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    0.2158   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408    0.3587    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155    0.6935   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786   -0.6868   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234    1.2817   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498   -1.0010   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285   -0.2644    1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452   -0.2584   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    1.3046    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717   -1.5288   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746    0.4712    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356   -0.9318    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781    1.4294    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053   -0.0715    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871   -1.3494    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    0.1599    2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929    0.1703   -2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3226   -0.0651   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041   -1.3430   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    2.3829    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -2.6072   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696    0.9086    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -1.5561    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67535

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.42
4 0.3
5 0.09
6 0.09
7 0.54
8 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 4 9 10 hydrophobe
5 3 5 6 7 8 rings
6 5 6 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000107CF00000001

> <PUBCHEM_MMFF94_ENERGY>
30.6431

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.464

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411704287616043529
10967382 1 18410855481887912838
11132069 177 18202274784482393658
11206711 2 18264490576973231668
11471102 20 18409726253101847621
11471102 22 18263947521360904171
12032990 46 18336273387430010891
12382932 28 18339641251923182106
12423570 1 12184410078328251824
12491281 212 17203341008748359059
12524768 44 18413111666757861806
13140716 1 18266740366974136056
13221675 6 18410859849985807846
13296908 3 18113621187672944139
13380535 21 18265910218362581062
13380535 76 18411694413655502806
13897977 150 18268145538402627816
14144814 61 18412545409595083682
14325111 11 18410855447296143845
14993402 34 18343577464869579743
15309172 13 18341899571428949499
16945 1 18410575085016519780
17844478 74 17967540068691057357
18186145 218 18412827966845498215
19026448 4 16515404070944540948
19026448 5 16487256573273475346
193761 8 17690279738871361806
200 152 18129930213630466829
20201158 50 18408319977888300938
20588541 1 18412830200502759554
20645477 70 18338508647604467751
21501502 16 18267022743815097504
2334 1 17978508959956439278
23402539 116 18342444916374357956
23402655 69 18341601604020292325
23463225 33 18409451396917607818
23493267 7 17458339698138576193
23559900 14 18198635522356729444
25 1 17971456430731207965
2748010 2 18122908895795164916
353137 74 18335415729832188504
5084963 1 18059286548564556698
528886 8 18339919411248482570
53812653 166 18199466739444248408
63268167 104 18341325669440493305
77492 1 17703791431423136483

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
5.37
1.86
0.84
0.39
0.26
-0.01
-0.51
-0.01
-0.35
0.01
0.77
-0.07
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
590.296

> <PUBCHEM_SHAPE_VOLUME>
151.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011678: 1H-Isoindole-1,3(2H)-dione, 2-(1-methylethyl)-

Structure for CHEM011678: 1H-Isoindole-1,3(2H)-dione, 2-(1-methylethyl)-