ContaminantDB: Showing structure for CHEM044598: 4,6-dinitro-2,1,3-benzoxadiazole 1-oxide

78802
  -OEChem-10101915533D

18 19  0     0  0  0  0  0  0999 V2000
    2.6053    1.6692   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498    3.4934    0.0008 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5346   -3.5278    0.0008 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4439   -2.4446   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643    1.1862   -0.0010 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6219   -1.0087   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    2.2435   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4640    0.2911   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853   -2.4503    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0390    0.1005   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4088    1.2577    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    0.0188   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885   -1.2223   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752    1.3818    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    0.1280    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -1.1168    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821    2.3371    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902   -2.0450    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  6   2  -1   3  -1   5  -1   7   1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
78802

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.12
10 0.91
11 -0.08
12 0.29
13 0.13
14 -0.15
15 0.13
16 -0.15
17 0.15
18 0.15
2 -0.63
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 0.95
8 -0.41
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 anion
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 8 acceptor
5 1 7 8 11 12 rings
6 11 12 13 14 15 16 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>
000133D200000001

> <PUBCHEM_MMFF94_ENERGY>
50.8516

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.042

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338234976356110125
10967382 1 18410574019527065735
11471102 20 18410288082570010085
12553582 1 17978513027269973731
13140716 1 18194401331907831145
13380535 76 18263921205932984699
14648413 74 18408324363387299665
15442244 35 18124880049788096841
15490181 7 18049451627555210922
15490181 8 18195518431590506510
16945 1 18410575102006653797
17990270 104 18408882902245933515
193761 8 17906171746325831808
20510252 161 17622171586474438321
20645476 183 17825403035346466196
20645477 70 18335411379710929591
21524375 3 18116427240046925640
2334 1 17834394901172249577
23526114 1 18338797814587738119
23530152 11 18122347036510443687
23552423 10 18411982451426183071
23557571 272 17264690210273630582
241688 4 17906171750340906384
257057 1 17905598909146646603
2748010 2 18122898737849460780
3071541 12 18411422791038201133
3071541 250 18195821664808170382
352729 6 17906171007290490751
7364860 26 18411699859483727283
81228 2 17329141373699595731

> <PUBCHEM_SHAPE_MULTIPOLES>
274.13
4.27
3.58
0.55
3.95
0.61
0
-0.25
0
-2.63
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
598.476

> <PUBCHEM_SHAPE_VOLUME>
150.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044598: 4,6-dinitro-2,1,3-benzoxadiazole 1-oxide

Structure for CHEM044598: 4,6-dinitro-2,1,3-benzoxadiazole 1-oxide