ContaminantDB: Showing structure for CHEM018883: Iophenoxic acid

7315
  -OEChem-09292115283D

28 28  0     1  0  0  0  0  0999 V2000
    0.6529    3.1683    0.3886 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257   -2.7984    1.0449 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723   -1.0497   -0.7946 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -1.4183   -1.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354   -1.4695    0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    1.8137   -0.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470    0.5283   -0.1025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0444    0.4554    1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732    1.3679    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    0.1205    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813   -0.8798   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196    1.4474   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    1.1399    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -1.2108    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395    0.8232   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491   -1.5275    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -0.5105   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978    0.9977   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -0.2437    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    1.3871    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510    2.3862    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416    0.9531    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802    1.8267   -1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1202    2.1332   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813    0.4784   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -2.5675    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006   -2.3219   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735    2.6714   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  2  0  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7315

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
14
21
17
23
6
16
5
10
19
8
9
3
25
20
22
24
15
18
7
13
11
4
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.08
10 -0.14
11 0.66
13 0.08
14 0.08
15 0.08
16 -0.15
17 0.08
2 -0.08
26 0.15
27 0.5
28 0.45
3 -0.08
4 -0.65
5 -0.57
6 -0.53
7 0.06
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 12 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 donor
3 4 5 11 anion
6 10 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00001C9300000001

> <PUBCHEM_MMFF94_ENERGY>
55.2053

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.73

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18412819166748055202
10756046 5 18270676579556647133
10967382 1 18337952264381371449
11401426 45 18411418376418203058
11680986 33 18196376046781591952
116883 192 18127700322898632700
12788726 201 18195532489519503176
13140716 1 18338229371355172016
14911166 2 18336555915317189830
14993402 34 18200590285524318269
15196674 1 18411139155887898564
15775835 57 18335140851951527407
16945 1 18194958780034584842
18186145 218 18261106366097931582
19862831 5 18272929401714914901
20645476 183 18339919325444517559
20871999 31 18410014333791156566
21029758 11 18341899550565990856
21267235 1 18341341019516634507
21634736 98 18413673504646997916
221490 88 18266748054749558154
22802520 49 18050569847875847234
2334 1 18410290336942420505
23402539 116 18410854327011312710
23402655 69 18337112267689239052
23419403 2 15160906170576873159
23557571 272 17630605622818424584
23558518 356 17827635077851803200
23559900 14 18342177761604602000
25 1 18188207594109518115
2748010 2 18195544786089875754
2871803 45 18337099185699156663
3060560 45 18335414608750674895
3084891 72 18337675200768954258
34934 24 18339635625331394920
7364860 26 18128813238608032752
7832392 63 18412821365660423945
81228 2 18126585443957148848
90525 40 18131068191201799039
9709674 26 18267868474220258046
9981440 41 17478874439503325872

> <PUBCHEM_SHAPE_MULTIPOLES>
368.05
7.35
3.25
1.08
1.84
0.79
-0.05
0.1
-3.1
-0.23
0.78
-0.21
-0.29
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
698.172

> <PUBCHEM_SHAPE_VOLUME>
234.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM018883: Iophenoxic acid

Structure for CHEM018883: Iophenoxic acid