ContaminantDB: Showing structure for CHEM046250: 5-methyl-2,3,4-trinitrophenol

193643
  -OEChem-10111915033D

22 22  0     0  0  0  0  0  0999 V2000
    2.3393    2.4064    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555   -0.7829    1.0978 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9543   -0.7847   -1.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477   -2.4613    1.0970 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0491   -2.4601   -1.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943   -0.6761    1.0984 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9946   -0.6779   -1.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365   -0.4793    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0381   -1.8613   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4649   -0.3915    0.0005 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2303    1.6386   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065    0.2439    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131   -0.4329    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    0.2849   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    2.3564   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    1.6796   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180    2.3983    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    3.4438   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063    2.1614   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.1642    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520    3.4813   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153    1.8236    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  CHG  6   2  -1   4  -1   6  -1   8   1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
193643

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 0.91
11 -0.14
12 0.13
13 0.13
14 0.13
15 -0.15
16 0.08
17 0.14
18 0.15
2 -0.52
22 0.45
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 0.91
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 donor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
6 11 12 13 14 15 16 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>
15

> <PUBCHEM_CONFORMER_ID>
0002F46B00000001

> <PUBCHEM_MMFF94_ENERGY>
64.0752

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.07

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18410019831354459711
10967382 1 18050567640410388833
11132069 177 18266454296261332952
11206711 2 18336266756095445277
12382932 28 18122622747593603033
12423570 1 16401160702566593484
12524768 44 18196658612242165052
13140716 1 18410573946518598481
13172582 1 18412263951766619714
13380535 21 17979933617730395385
13380535 76 18121492454225256133
14614273 12 17971747783510389053
16945 1 18410575088979470023
193761 8 17834395618494974593
20588541 1 18049727321405876781
21501502 16 18410573993815927349
2334 1 18410855498809936297
23388829 49 18267844173263382427
23402539 116 18341044100454654334
23419403 2 16173041357260450369
23463225 33 18046061558534371658
23559900 14 18126852595666463246
2748010 2 18410007745290647589
5084963 1 18059857272276856465
5255222 1 18120368752978153029
63268167 104 18197210567316782813

> <PUBCHEM_SHAPE_MULTIPOLES>
293.82
4.1
2.93
0.92
0.11
0.29
0
0.1
0
-0.24
0
0.06
-0.47
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.045

> <PUBCHEM_SHAPE_VOLUME>
164.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046250: 5-methyl-2,3,4-trinitrophenol

Structure for CHEM046250: 5-methyl-2,3,4-trinitrophenol