ContaminantDB: Showing structure for CHEM017565: Bromisovalum

2447
  -OEChem-10131908513D

22 21  0     1  0  0  0  0  0999 V2000
    1.6012   -2.2786    0.4103 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -0.5605   -1.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850   -0.0357   -0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145    0.0578    0.5538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    0.5343    1.2260 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    0.4586   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -0.3608    0.4422 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6127    0.3786    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802    1.9369   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   -0.2966   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    0.1660    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    0.0862   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -0.0992    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    0.6984    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222   -0.6355    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657    1.0251    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    2.3608    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    2.5275   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    2.0643   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078    0.2539    1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896    0.6966    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646    0.6542    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2447

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
44
17
47
40
41
48
32
37
2
39
28
14
43
21
46
49
20
36
34
18
12
33
22
23
29
45
26
27
3
38
30
35
24
4
16
42
9
6
31
5
10
19
15
13
25
8
7
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.23
10 0.57
11 0.69
2 -0.57
20 0.37
21 0.37
22 0.37
3 -0.57
4 -0.49
5 -0.8
7 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
3 6 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000098F00000001

> <PUBCHEM_MMFF94_ENERGY>
19.8478

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.5

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18261386746169172600
10857977 72 15719391763133638085
10980938 120 18408882910883347194
12932764 1 18335709295347572399
15775835 57 17846781801539014176
16945 1 18334860510719523732
170605 34 18202285822732980094
20279233 1 17167861937684350643
20645464 45 17240481394959114819
20645477 70 18263070025452202599
20715346 28 17385729062889908283
20871998 22 17979918207699603850
21061003 4 17901937544232748578
23235685 24 18334569174988460024
23402539 116 15913324676524281344
2748010 2 17974554815616539660
3248919 1 18343581854241857319
528862 383 18337382752008442370

> <PUBCHEM_SHAPE_MULTIPOLES>
210.62
5.34
1.72
1.04
2.6
0.61
-0.13
-1.23
1.17
-1.69
0.03
0.56
0.03
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
387.001

> <PUBCHEM_SHAPE_VOLUME>
135.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017565: Bromisovalum

Structure for CHEM017565: Bromisovalum