ContaminantDB: Showing structure for CHEM046380: 2,3,6-trinitronaphthalene

53995322
  -OEChem-10111915093D

24 25  0     0  0  0  0  0  0999 V2000
   -3.2578   -2.0323    1.0989 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2617   -2.0320   -1.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8080    1.4258   -1.0979 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8080    1.4249    1.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3778    0.3419   -0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5920   -1.7079   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -1.6412    0.0005 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2491    1.1960   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4172   -0.4654   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6905   -0.3499   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689    1.0479    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -1.2201   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486    1.5343    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -0.7194   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319    0.6552   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -0.8362   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712    1.9182    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    0.0430    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    1.4174    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490   -2.2973   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264    2.6091    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639   -1.9139   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    2.9963    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    2.1316    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
M  CHG  6   1  -1   3  -1   5  -1   7   1   8   1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
53995322

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.52
12 -0.15
13 -0.15
14 0.13
15 0.13
16 -0.15
17 -0.15
18 0.13
19 -0.15
2 -0.52
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 0.91
8 0.91
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
6 10 11 12 13 14 15 rings
6 10 11 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0337E73A00000001

> <PUBCHEM_MMFF94_ENERGY>
69.1464

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.096

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411133641007706034
10608611 8 18338794619127087328
10967382 1 18266740186163522500
11132069 177 18409724041557790920
12032990 46 18336830891628592978
13140716 1 18411706499503466065
13214271 11 18342736316978343606
13296908 3 18342174505154371148
13583140 156 16056584478902844630
13675066 3 18343018917479130816
14911166 2 18338227168279925245
14965852 173 18411138051828102425
15196674 1 18410855477962158692
15375462 189 18040712520459474810
15442244 35 18411702105836175056
15536298 74 18342174518403490864
16945 1 18338797789034276965
17804303 29 18412831291482682868
18186145 218 17313097583763902956
19141452 34 18341333305554761524
19422 9 18335988661384512276
200 152 17988635328914910823
20281475 54 18408886231104011636
21267235 1 18410301340675350611
21501502 16 18339084898781311213
221490 88 18263930002221094728
2334 1 18338236097516783917
23366157 5 17968938738082629276
23402539 116 18410005534030771550
23463225 33 18410013243338812204
23559900 14 18341610387708291178
2748010 2 18339640143795434157
312423 11 18190191250435133277
335352 9 18338798901272525524
34934 24 18335977563004292682
350125 39 18338241565205369601
4214541 1 18410575093305923424
5104073 3 18410853274628138528
633830 44 16950285109128600676
8809292 202 18334580135259722314
9709674 26 18410579517623736054

> <PUBCHEM_SHAPE_MULTIPOLES>
340.85
8.59
2.18
0.78
5.45
0.25
0
1.3
0
-1.28
0
-0.72
0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
749.295

> <PUBCHEM_SHAPE_VOLUME>
185.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046380: 2,3,6-trinitronaphthalene

Structure for CHEM046380: 2,3,6-trinitronaphthalene