ContaminantDB: Showing structure for CHEM045494: methyl hydrogen 2-nitroterephthalate

98592
  -OEChem-10101916273D

23 23  0     0  0  0  0  0  0999 V2000
    2.7557    0.9035    0.9294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.7724   -1.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232    1.3327    0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367   -2.9910    0.0688 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2304   -1.7419   -0.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789   -0.9349    0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871   -1.8706   -0.0436 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7363    0.5652   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721   -0.7043   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316    0.2829    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -0.8454    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833    1.6937   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672    1.5525   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783    0.7522   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745    0.1364    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740    1.0966    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709   -1.8266    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449    2.6883   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679    2.4575   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396    2.0117    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809    0.2310    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849    1.1977    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953    1.2231    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
98592

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 0.63
15 0.63
16 0.28
17 0.15
18 0.15
19 0.15
2 -0.57
23 0.5
3 -0.65
4 -0.52
5 -0.52
6 -0.57
7 0.91
8 0.09
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 acceptor
3 3 6 15 anion
6 8 9 10 11 12 13 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>
0001812000000001

> <PUBCHEM_MMFF94_ENERGY>
59.3023

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.74

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410014359787690023
10980938 120 18409733937146532119
11132069 177 18335137600761634417
11471102 20 18337669724680097789
13140716 1 18050289464221672049
13380535 76 18334575771747354163
14178342 30 18409453583383165361
14251717 144 18409727374531585935
14787075 74 17557978721895701665
15207287 21 17967248736827595921
15219456 202 18263357006402575581
15536298 74 18342740671858981662
15775835 57 18202278121729978888
16945 1 18409454721180363341
17846911 113 18412258471478280608
18186145 218 17988937668605530809
193761 8 17977384928123305469
20510252 161 18272089404833398608
20645476 183 17605572156445433126
20645477 70 18271241600359577535
21501502 16 18194409887783592049
2334 1 18337394829471971661
23402539 116 18200300134792933988
23463225 33 18260263044905959216
23493267 7 17459773547305757754
23552423 10 18117847603143638639
23559900 14 18189618250427414590
2748010 2 18263926523234314141
34934 24 18341886377758804197
4072396 5 18261938705042976641
43471831 8 18335979796456189818
449060 62 18339931424224608061
5104073 3 18338522933134712507
53812653 166 18272085032492971816
568465 68 18195544785688897713
581208 293 18409730664101877837
7364860 26 18199749133375265542

> <PUBCHEM_SHAPE_MULTIPOLES>
289.08
6.42
2.19
0.8
1.78
1.51
-0.05
-2.03
1.23
-0.4
0
-0.63
-0.19
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
615.367

> <PUBCHEM_SHAPE_VOLUME>
161.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045494: methyl hydrogen 2-nitroterephthalate

Structure for CHEM045494: methyl hydrogen 2-nitroterephthalate