ContaminantDB: Showing structure for CHEM046379: 2,7-dinitronaphthalene

90620
  -OEChem-10111915083D

22 23  0     0  0  0  0  0  0999 V2000
    4.7379   -0.1553   -0.0006 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.7378   -0.1552   -0.0013 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6412   -2.0570    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412   -2.0570   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627   -0.8024   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.6629   -0.8024   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1047    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3106    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -0.7915    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -0.7915    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    1.9973   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    1.9973    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327   -0.0929   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327   -0.0930    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    1.2988   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326    1.2988    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107   -1.8803    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106   -1.8803    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    3.0851   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    3.0852   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540    1.8759   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539    1.8758    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  CHG  4   1  -1   2  -1   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
90620

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.52
10 -0.15
11 -0.15
12 -0.15
13 0.13
14 0.13
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.52
20 0.15
21 0.15
22 0.15
3 -0.52
4 -0.52
5 0.91
6 0.91
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 anion
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
6 7 8 10 12 14 16 rings
6 7 8 9 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
000161FC00000001

> <PUBCHEM_MMFF94_ENERGY>
53.0817

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.787

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18410293631272188981
10967382 1 18266460004008897700
11471102 20 18410006680439009837
11543360 7 15647062602376585627
11769659 78 18410854360616663941
11806522 49 18408322207187168252
12032990 46 18410857663446397633
13288520 33 18412547574659482006
13690532 89 18409729547341692040
14115302 16 17677061221088126423
14252887 29 17918001559749147270
14576447 43 17911512413725708559
15196674 1 18410575088958358021
15375462 478 18273495667277769253
15442244 35 18411985741049670809
15536298 74 18342457088285664632
16945 1 18339642230896364785
17804303 29 18342461413085597036
18186145 218 17603856854039874231
18522853 276 18413951684940810776
19141452 34 18272090513551749351
19422 9 18410862057198201284
200 152 18131624587261817493
20281475 54 18410579482714988204
20645477 70 18337104661560724687
20871998 184 18130785607833284860
20871998 22 18200322021914450654
21267235 1 18410583885051328259
21501502 16 18410865360033586500
21501925 9 18411694396454229376
221490 88 18190748720126420443
23402539 116 18341604919571546815
23463225 33 18411702096982392532
23557571 272 18129952174157005852
23559900 14 18410569630403175528
2748010 2 18410844469307377668
2871803 45 18261387832384656127
335352 9 18338798914674405085
5104073 3 18411980243507298600
5493415 88 18412821378376514400
7364860 26 18268991058802991712
8809292 202 18260833734596371387
9709674 26 18263084464609746019

> <PUBCHEM_SHAPE_MULTIPOLES>
295.83
7.61
2.06
0.58
0
0.19
0
-3.72
0
0
0
0
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
651.202

> <PUBCHEM_SHAPE_VOLUME>
160.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046379: 2,7-dinitronaphthalene

Structure for CHEM046379: 2,7-dinitronaphthalene