ContaminantDB: Showing structure for CHEM016364: 5-Nitro-2-furanmethanediol diacetate

7097
  -OEChem-10091911293D

26 26  0     0  0  0  0  0  0999 V2000
    1.2549    0.3133   -0.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    1.2917    0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -1.0939    0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208    0.6359   -1.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -2.3899   -0.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717    0.5550    0.1763 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5628    0.5082   -1.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777    0.4856   -0.4571 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1277    0.1292   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414    0.2208    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452    0.2262    1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    0.3824    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551    0.3326    1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365    1.4128   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -2.2641   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464    2.6650    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918   -3.4106    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    0.1343   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281    0.1623    2.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454    0.3680    2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689    2.6157    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729    2.7603   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    3.5347   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920   -3.4257    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506   -3.3227    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891   -4.3500    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
7097

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.28
10 -0.04
11 -0.15
12 0.22
13 -0.15
14 0.66
15 0.66
16 0.06
17 0.06
19 0.15
2 -0.43
20 0.15
3 -0.43
4 -0.57
5 -0.57
6 -0.52
7 -0.52
8 0.96
9 0.74

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
5 1 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00001BB900000001

> <PUBCHEM_MMFF94_ENERGY>
22.7082

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.616

> <PUBCHEM_SHAPE_FINGERPRINT>
10726558 24 18269839731128192573
12138202 97 18412827992604908326
12186901 62 18335993054967380999
12500047 106 18413101767105943488
12716301 132 18270668870269926466
12788726 201 18043241538922118899
13538477 17 18115009909397473402
15279307 12 18041268911639463746
15502708 8 18266182905609298855
15906896 17 18113907095314679379
16752209 62 18263909098800297035
16945 1 18337944713982014827
1741750 31 18411134727618542968
18186145 218 17560510734002648865
18534176 82 18271812353566838284
20645476 183 18334290963728068787
20645477 56 18411139155972671456
20711985 344 18266167525553289411
20871999 31 18341613771261708468
21524375 3 18114741542930170249
22112679 90 17677869371030334304
2255824 54 17762896572696944951
22907989 373 18265899249116185239
23402539 116 18200583710014199932
23419403 2 17267276433399427823
23526113 38 17561086890996069390
23557571 272 18051398866921903360
23559900 14 18201718449749175712
23598291 2 17750213868852051618
25 1 18059574612179478369
2748010 2 17912632798630447953
298252 57 18334014960476494073
458136 41 18195253209228681217
57210444 14 18270973340306282870
58051976 100 18334857234245169414
6049 1 17915178142374014880
7364860 26 17625245426233615859
77492 1 17604137216329892016
81228 2 18122887983778924379
81539 233 18118395147402862037
88987 49 18338218471013095608

> <PUBCHEM_SHAPE_MULTIPOLES>
303.79
6.68
2.82
1.21
3.13
2.76
-0.15
-4.66
1.54
-3.84
-0.14
0.85
-0.14
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.784

> <PUBCHEM_SHAPE_VOLUME>
173.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016364: 5-Nitro-2-furanmethanediol diacetate

Structure for CHEM016364: 5-Nitro-2-furanmethanediol diacetate