ContaminantDB: Showing structure for CHEM017788: 2-Naphthoxyacetic acid

8422
  -OEChem-09042104503D

25 26  0     0  0  0  0  0  0999 V2000
   -1.9440   -0.3163    0.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1525    0.5907   -0.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3132   -1.4431   -0.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776   -0.5987    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    0.7682   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346   -0.9472    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468    0.0377    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294    1.7463    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   -1.5766   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001    1.3820    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730    1.1169   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078   -1.2121   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545    0.1321   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9473    0.5547    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1818   -0.2345   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -1.9940    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    2.8031    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288    2.1794    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -2.6335    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668    2.1614   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722   -1.9784   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3896    0.4152   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038    1.2982    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223    1.0327   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9712    0.1007   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  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
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8422

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.34
15 0.66
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.15
25 0.5
3 -0.57
6 -0.15
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
000020E600000001

> <PUBCHEM_MMFF94_ENERGY>
43.552

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.535

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18411134749124891400
11471102 20 18408887339089529444
11806522 49 18412827997015790176
12032990 46 18412268324074890962
12251169 10 10159691404763739905
13571099 22 18409172112358491384
13690532 89 18413672400455306826
13760787 5 18336279971773137736
14251717 144 18411983559316911214
14252887 29 17560810917946233702
14576447 43 18271800280656732871
14911166 2 18335425668570984822
14943859 89 13406797735108198969
14993402 34 18202567284561012398
15196674 1 18410576188490773017
15477762 27 18412829088159003414
15848700 24 18411136922700200460
16945 1 18337409183669334888
18186145 218 17894342281253309779
200 152 18202563973431338537
20645477 70 18411420583372458486
21267235 1 18341060648441607406
21501925 9 18411978031989218778
21637258 2 16128384714574415508
221357 26 18336816525538404021
221490 88 18192999437750986299
22485316 2 18413387644228992639
23402539 116 18410569574314983894
23402655 69 18409728443951990933
23557571 272 14404921162657415177
23559900 14 18410572911884556448
2748010 2 17905903813728970352
2871803 45 18335422327149822982
29717793 49 17775005652587164165
34934 24 18411414055575686186
4047638 21 11169918277612140284
4072396 5 18261940900266961922
4463277 69 17488469576762267566
4990 188 18408324380076772631
5104073 3 18411984654385730241
602551 16 15195273278828750005
77779 3 18410012143795431957

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
9.27
1.6
0.69
8.55
0.06
0
-1.72
2.13
-0.7
-0.01
0.1
0.02
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.895

> <PUBCHEM_SHAPE_VOLUME>
159.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017788: 2-Naphthoxyacetic acid

Structure for CHEM017788: 2-Naphthoxyacetic acid