ContaminantDB: Showing structure for CHEM056858: 2-Amino-4,6-dinitrobenzoesÃ¤ure

2762523
  -OEChem-09172600023D

21 21  0     0  0  0  0  0  0999 V2000
    2.8955    0.8369    1.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    0.8535   -1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950   -3.0562   -0.0040 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5363   -1.7196   -0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9920    0.8735    0.0075 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6586   -1.2962    0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974   -1.9082   -0.0140 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5518    2.9346   -0.0353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245   -0.1191    0.0073 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9363    0.5207   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -0.7792   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    1.6086   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209    0.0967   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -0.9912   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153    1.3967   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    0.7486   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -2.0029    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777    2.2598   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    3.1202   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987    3.7092   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644    0.9899    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  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 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  CHG  4   3  -1   5  -1   7   1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
2762523

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 0.09
11 0.13
12 0.1
13 0.13
14 -0.15
15 -0.15
16 0.63
17 0.15
18 0.15
19 0.4
2 -0.57
20 0.4
21 0.5
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 0.91
8 -0.9
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 8 cation
1 8 donor
3 1 2 16 anion
6 10 11 12 13 14 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>
2

> <PUBCHEM_CONFORMER_ID>
002A271B00000001

> <PUBCHEM_MMFF94_ENERGY>
72.5015

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.125

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410575136308272471
10980938 120 18410575072084268547
11132069 177 18408878551254197553
11471102 20 18410006620488705373
11680986 33 17906155262188264488
13140716 1 18050566549636181281
13380535 76 18335137634979188499
13380536 305 18194407911877258788
14178342 30 18341321262909478137
14251717 144 18410568522348956039
14787075 74 17271150248781082017
15536298 74 18272088262308267694
161256 15 18268710515553927308
16945 1 18338796818324156357
193761 8 17978229353016462140
20511035 2 17767104420364694620
20588541 1 18334017215508273861
20645476 183 17751372900252413182
20645477 70 18340483362330516039
21501502 16 18195253212885578704
2334 1 18338517439328318445
23402539 116 18271238422009951284
23419403 2 15596295754009797872
23463225 33 18335134276393461976
23552423 10 18190747427140771630
23557571 272 17337318463784147398
2748010 2 18266455412789234677
528886 8 18410853308418163896
53812653 166 18343297102031137216
63268167 104 18411423890908388865
7364860 26 18200029521714785198

> <PUBCHEM_SHAPE_MULTIPOLES>
279.11
5.04
2.61
0.7
3.47
0.64
0.03
-0.01
0.02
-0.95
-0.02
-0.4
-0.12
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
600.371

> <PUBCHEM_SHAPE_VOLUME>
154.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM056858: 2-Amino-4,6-dinitrobenzoesÃ¤ure

Structure for CHEM056858: 2-Amino-4,6-dinitrobenzoesÃ¤ure