ContaminantDB: Showing structure for CHEM060368: 6-Phenoxynicotinic Acid

2776497
  -OEChem-09192607563D

25 26  0     0  0  0  0  0  0999 V2000
    1.1775   -1.5034    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917    2.0219    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0032    0.0391   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111    0.3560    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -0.9855    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108    0.0619    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -1.8637    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490   -1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -0.1709    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   -0.1706   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702    0.8484    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    0.7320    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094    0.7323   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413    1.1836   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340    0.6604   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -2.9378   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071   -1.9859   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390   -0.5191    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -0.5187   -2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046    1.9332    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243    1.0833    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231    1.0839   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1692    1.8867   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906    2.4147    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2776497

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
5
3
2
8
4
11
10
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.17
10 -0.15
11 -0.15
12 0.16
13 -0.15
14 -0.15
15 -0.15
16 0.63
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.5
3 -0.57
4 -0.62
5 0.08
6 0.39
7 0.09
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
3 2 3 16 anion
6 4 6 7 8 9 12 rings
6 5 10 11 13 14 15 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>
002A5DB100000001

> <PUBCHEM_MMFF94_ENERGY>
53.0585

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18342459231274021728
11132069 177 18409166627453048397
11543360 7 15841259420085147733
12173636 292 18412540990421967455
12236239 1 17749106725304474594
122479 349 18335140890469232483
12403814 3 17458337550971212197
12670546 56 15864342524449522805
12788726 201 17390804618891267042
13583140 156 16660647392616454929
13675066 3 12757149091061420183
13764800 53 18410301332138014466
14289901 80 14996289136359314519
14897335 6 18409728452130657167
15239191 94 10087640407436836996
15375358 24 18060415841659093448
15775835 57 18187645825530429528
15885798 251 8646768902470688207
1741750 31 18412265029882740083
1798214 55 18411419505461871388
18186145 218 17632300059776746491
19050596 39 17748820852101905056
19784866 240 13758090549711781268
200 152 14620801487505056906
20279233 1 17703792543830430078
20374829 77 9511461117446813833
20645477 56 18343304798717889995
20645477 70 16630537206570635286
20767249 442 18410855469066269006
20871999 31 16988551468186680431
212847 35 18411980239539189768
21501925 9 8286198331938386742
21503847 285 17676214580651052852
22646028 1 11024108741579973821
23402539 116 18201711895259816836
23402655 69 17060342933271469184
23557571 272 17987241203784185902
23559900 14 18272094890133863278
26918003 58 14273734062086307388
2838139 119 17839177764871428588
3060560 45 16343985814945146996
31174 14 13262688070777231990
3472631 163 18337112375153346044
4028521 119 18131634469485803769
42 15 11386363746698504212
4340502 62 16515688819345747355
465052 167 10015572952602786629
474 4 16951700275309682756
4990 188 17489873725966839718
5104073 3 18335987446267380051
522135 26 14333410042941145300
537710 114 18409168809465609985
5939293 188 18339640174208988412
633830 44 18058448699614418557
7364860 26 18269553841294964350
77492 1 17604424219262094694
7808743 9 18265615566753507256

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
9.26
1.59
0.98
2.39
0.11
0
-4.2
0
0.95
0
-1.28
-0.08
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
665.942

> <PUBCHEM_SHAPE_VOLUME>
165.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM060368: 6-Phenoxynicotinic Acid

Structure for CHEM060368: 6-Phenoxynicotinic Acid