ContaminantDB: Showing structure for CHEM044228: (R)-O-Desmethyl Naproxen

13393710
  -OEChem-10101915363D

28 29  0     1  0  0  0  0  0999 V2000
    4.7696    0.5887    0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0337    0.1397    0.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    1.1454    1.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741   -0.4871   -0.3818 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2975   -0.5945   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046    0.4385   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -0.7963    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    0.5226   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -1.8088    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531   -1.9105    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039   -0.0939   -1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    1.5528   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758   -0.8803    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4217    0.4955    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6857    0.2371    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164    1.4513   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278   -1.4624   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    1.4713   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -2.6888    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763   -2.8697    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285   -0.7464   -2.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295    0.9406   -2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882   -0.1822   -1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    2.5120   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -1.8260    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423    2.3247   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639    1.2254    1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2557   -0.7714    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 27  1  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13393710

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
6
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 -0.15
12 -0.15
13 -0.15
14 0.66
15 0.08
16 -0.15
18 0.15
19 0.15
2 -0.53
20 0.15
24 0.15
25 0.15
26 0.15
27 0.5
28 0.45
3 -0.57
4 0.2
5 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00CC5F2E00000001

> <PUBCHEM_MMFF94_ENERGY>
42.2526

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.606

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18339638932424752533
11132069 177 18335423469542480575
11543360 7 16486963016680439781
11578080 2 13900777369120207250
12119455 92 17703785929622972966
12236239 1 17095243631349694604
12251169 10 17894909646264306340
12403259 415 18336544915315348116
12670546 56 14923939046669682221
13140716 1 18117846718559684929
13214271 11 18409447016378312447
13380535 76 18260832583497780019
13538477 17 17386576889392005594
13581323 91 17967525775013496560
13583140 156 16008742537513237621
15219456 202 18202284693193550142
15536298 74 18338237046483250687
15775835 57 18408037403595070170
16945 1 18261397779623950215
17846911 113 18408038515764642345
1813 80 16226883330125749442
18186145 218 18131357375306961792
19026448 5 15647059286951899071
200 152 15769780139293792182
20279233 1 18273219703034132694
20510252 161 18341050718445674761
20645477 56 18342177790741075102
20645477 70 17060066904376698094
21524375 3 18408886200496363362
22854114 59 18412263930571338529
23402539 116 18336255829978270935
23419403 2 17040589321819798863
23463225 33 17967813795356991894
23557571 272 18058453277554079911
23559900 14 18412272731381412510
2748010 2 18044942272887850943
34934 24 18335975394800273127
4047638 21 18060423507991139362
4072396 5 17895461558399696939
43471831 8 18114742633899719739
4990 188 17917437488218405247
5104073 3 18189903007244138081
53812653 166 18412260631835917226
6333272 397 18335702762523096776
69090 78 18059851787820170391
7364860 26 18196086642979475426
77492 1 17023186054354498822
90316 7 17168134603235063037

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
7.87
1.62
1.01
0.09
0.37
-0.16
-2.19
0.7
0.54
0.11
-1.14
-0.18
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
677.059

> <PUBCHEM_SHAPE_VOLUME>
170.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044228: (R)-O-Desmethyl Naproxen

Structure for CHEM044228: (R)-O-Desmethyl Naproxen