ContaminantDB: Showing structure for CHEM055984: Niflumic acid met 9 -254

139597249
  -OEChem-09162607093D

27 28  0     0  0  0  0  0  0999 V2000
   -2.8983    1.9463   -1.4238 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935    1.4483    0.0742 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108    2.3583    0.6699 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2288    1.6316    0.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340   -1.6049   -0.2941 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231    0.1819    0.8293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -1.4046   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    0.0658   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -0.1320   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -2.4794    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735   -1.0091    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566   -0.7702   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217   -2.2816    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509    1.4265   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351   -0.9845   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1513   -0.1691   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546    0.8217    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260    0.9551    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    0.7129   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816   -2.5760   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400   -3.4760    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3381   -0.8764    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540   -3.1185    0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -1.7592   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0114   -0.3146   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730    1.7113    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9134    1.3841   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  2  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
139597249

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
7
16
11
6
5
8
18
15
2
9
19
14
17
20
10
13
1
4
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.34
10 -0.15
11 -0.15
12 0.41
13 -0.15
14 1.16
15 -0.15
16 -0.15
17 0.08
18 0.16
19 0.15
2 -0.34
20 0.4
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.45
3 -0.34
4 -0.53
5 -0.6
6 -0.62
7 0.1
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 donor
1 5 donor
3 5 6 12 cation
6 6 12 15 16 17 18 rings
6 7 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
085215C100000003

> <PUBCHEM_MMFF94_ENERGY>
53.2607

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18408882910514394020
10608611 8 18342459261586459186
10646746 165 18410577292861909542
11405975 8 18409168775575435218
11615756 256 18412834598507455872
11715629 250 18411982481301446430
12173636 292 18408885101279803783
12403259 415 18059014012137573192
13583140 156 16370719327503911357
13764800 53 18408608050071909059
13965767 371 17605831409019014436
15196674 1 18412827992973945946
15219456 202 18272938241021679022
1741750 31 18410573955108091035
17834072 32 18409450250077372525
18186145 218 18059869350173590954
20510252 161 18412267259197639755
20645477 56 18408892814798441447
20645477 70 17275118214937735358
20671657 1 18119809101644037163
21524375 3 18192711142477206567
22182937 141 18343030960456841153
22943178 12 18272096010835815582
23402539 116 18338512075415943047
23402655 69 17704073988805549732
23557571 272 18341338893307369559
23559900 14 18271810060978007518
23845131 108 17977122171537172753
25 1 18199750241239314583
27216 239 18334299773054029321
3268164 11 18340479071156995087
3524813 1 18201433743939090008
4028521 119 18341610395559831965
4214541 1 18409731772620145498
5104073 3 18335706018103189186
5281201 14 18201169827337136094
6049 1 18272377519971447226
633830 44 18057321678589470197
7808743 9 18334296487378232644
90316 7 17240756276855104068

> <PUBCHEM_SHAPE_MULTIPOLES>
332.78
9.15
2.46
0.91
6.63
0.12
-0.1
4.21
0.02
-2.5
0.08
0.24
0.16
1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.184

> <PUBCHEM_SHAPE_VOLUME>
182.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM055984: Niflumic acid met 9 -254

Structure for CHEM055984: Niflumic acid met 9 -254