ContaminantDB: Showing structure for CHEM056025: Niflumic acid TP 51 (neg)

139594515
  -OEChem-09162607583D

17 17  0     0  0  0  0  0  0999 V2000
   -1.4494   -2.2686   -1.1285 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4507   -2.2685    1.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132   -1.2155   -0.0020 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9464    1.0104    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -0.4730   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357    1.7062    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540   -0.1980    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082    0.3735    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.6530   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602    2.0299   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    2.5017   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -1.6562    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583   -0.1949   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649    0.2548   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198   -1.4686   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024    2.7123   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    3.5672   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  CHG  2   1  -1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
139594515

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
6
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.9
10 -0.15
11 0.16
12 0.98
13 0.83
14 0.15
15 0.37
16 0.15
17 0.15
2 -0.9
3 -0.89
4 -0.89
5 -0.55
6 -0.62
7 -0.18
8 0.43
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
3 1 2 12 anion
3 3 4 13 anion
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
08520B1300000001

> <PUBCHEM_MMFF94_ENERGY>
56.1396

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.665

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17760927338132713293
12716758 59 18339074895992175160
13380535 76 18196369213098538934
15669948 3 18410291393995030990
16945 1 18410575067552080324
193761 8 18122344842067362145
20645476 183 17678765369743127286
20871998 184 18342746225399479503
21524375 3 18122059797782599661
23388829 49 17694212679084575316
23402539 116 18199170833219115765
23552423 10 18117280465528843820
23559900 14 18199186180087050710
2748010 2 18123746723318303445
6338986 31 17983277511505224743
81228 2 18337381725310545377

> <PUBCHEM_SHAPE_MULTIPOLES>
234.09
3.91
2.77
0.73
3.99
0.55
0
-0.38
0
-1.66
0
-0.21
0.37
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
494.094

> <PUBCHEM_SHAPE_VOLUME>
129.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM056025: Niflumic acid TP 51 (neg)

Structure for CHEM056025: Niflumic acid TP 51 (neg)