ContaminantDB: Showing structure for CHEM056023: Niflumic acid TP 49 (neg)

139597346
  -OEChem-09162607553D

30 31  0     0  0  0  0  0  0999 V2000
   -3.4449   -0.9794    2.1259 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904   -1.0187    0.5969 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171   -2.2600    0.3905 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -3.0084   -1.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0047   -2.7675    0.0091 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1093    2.3280    0.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674    2.4968    1.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    1.4233   -0.4906 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122   -0.8147   -0.8124 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    0.4480   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473    1.2779   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755    0.6138    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779    0.2384    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    0.0931    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    2.1725   -1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7180    0.9877   -0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008   -0.4929    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874    2.0275   -1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367   -1.9217   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766   -1.7386   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371   -1.0182    0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    1.9130    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    2.3816   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -0.4532    0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219    2.9862   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -0.9362   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7978    0.8922   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4371   -0.2818    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    2.7240   -1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160    3.1931    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  1  0  0  0  0
  6 22  1  0  0  0  0
  6 30  1  0  0  0  0
  7 22  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 20  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
139597346

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
42
25
16
28
24
44
36
27
15
2
23
43
13
35
40
20
12
33
34
26
41
14
10
19
30
9
18
22
21
3
32
17
38
37
7
31
39
8
4
29
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.34
10 0.21
11 0.1
12 0.01
13 -0.15
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.62
2 -0.34
20 -0.14
21 1.16
22 0.71
23 0.4
24 0.15
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.5
4 -0.57
5 -0.85
6 -0.65
7 -0.57
8 -0.6
9 -0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
1 9 donor
3 6 7 22 anion
6 11 13 14 15 16 18 rings
6 9 10 12 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0852162200000001

> <PUBCHEM_MMFF94_ENERGY>
70.837

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.763

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18055075617026620512
10366900 7 18338793407961751349
11370993 144 18340774745538322201
11405975 8 18337106753004180017
11552529 35 17916585500299465395
11582403 64 16603988415591424012
117890 22 18409454669677601103
12363563 72 17459198541685072459
12553582 1 17971489630744035711
12633257 1 18198914612570847883
13140716 1 18337675196225917481
13296908 3 18261110759839107733
13533116 47 18273494564130479105
13544592 145 18190454953159355485
13911882 115 18261965149256715088
14223421 5 18408600344610468541
1454969 45 17831299771666322141
14790565 3 17760375791444843092
14866123 147 16181294020945469994
15163728 17 13468693763816915242
15219456 202 18410004425285949212
15635459 17 18338519642662716447
16752209 62 17022901233909481633
17913733 40 18130495449065893072
1813 80 16950569913095115909
19049666 15 18266172834090571781
19141452 34 18410300224938570867
20645477 70 18341880866661538556
20681651 13 17703217533756482799
20681677 76 18410002221935766117
20693207 138 18262238807139895628
21065201 7 17603861157349366885
221490 88 18409729517783420702
22943178 12 18334848394654094941
23557571 272 18040149626193383133
23559900 14 18261105232237550436
2748010 2 18334856087109061005
31174 14 18343302578378125048
458136 41 18270685397673326548
469060 322 17906707539211233469
49207404 50 18411409648596544024
495365 180 18056452041890301453
5104073 3 18336542733535343689
6049 1 18336265652188811517
621550 34 18338513165809829537
6442390 28 18052537970122540552
81228 2 17967823717317267989
8809292 202 18189616034049800925
9709674 26 18336256852016918133

> <PUBCHEM_SHAPE_MULTIPOLES>
397.49
8.71
3.18
1.29
2.68
0.54
0.31
1.99
1.67
-2
-0.18
0.63
-0.16
2.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
865.781

> <PUBCHEM_SHAPE_VOLUME>
215.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM056023: Niflumic acid TP 49 (neg)

Structure for CHEM056023: Niflumic acid TP 49 (neg)