ContaminantDB: Showing structure for CHEM017536: Chlorfenac

6805
  -OEChem-10091912393D

18 18  0     0  0  0  0  0  0999 V2000
   -0.4515   -2.4508   -0.5981 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    2.7696   -0.3460 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077   -1.5862    0.3033 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6717   -0.8869   -0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246   -0.4382    1.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367    0.1875   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -0.1919   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483   -0.7899   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679    1.5261   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376   -0.4285    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    1.8872    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422    0.9100    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354   -0.5079    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942    0.6021   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208   -1.0516   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110    2.9259    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416    1.2098    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654   -1.0921    0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6805

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 0.66
16 0.15
17 0.15
18 0.5
2 -0.18
3 -0.18
4 -0.65
5 -0.57
6 -0.14
7 0.2
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00001A9500000002

> <PUBCHEM_MMFF94_ENERGY>
28.5735

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342172245917171025
11578080 2 17532065320278222780
12382932 28 18266463100827991891
12423570 1 11887131833733950695
13140716 1 18340498832713025977
13380535 76 18123467181567064197
14993402 34 18409729555931672406
15375462 189 18040159500127595848
16945 1 18267315248410294645
193761 8 17979638162482142639
20588541 1 18053666875894586613
20645477 70 18120089735492894943
20653091 64 18262241143491496705
20871998 184 18343301439990239263
21501502 16 18339090401167323137
22344851 341 17476933814000802609
2334 1 18268155438587172685
23388829 49 18342166821642683519
23402539 116 18272076184865681959
23419403 2 16114220959697611781
23463225 33 18263929851776062926
23552423 10 17974857473124372133
23598294 1 18337103458864283010
2748010 2 17617676358086623533
43471831 8 18263925440750276130
5084963 1 17917444124127487015
528862 383 18047751782652366293
53812654 25 17915458518018536495
54338 74 18338499907087089525
7364860 26 18196938996381994252
77492 1 17677345921970119046

> <PUBCHEM_SHAPE_MULTIPOLES>
261.4
4.43
2.66
0.89
0.18
0.93
0.14
-1.98
0.85
-0.02
-0.33
0.33
-0.14
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
519.925

> <PUBCHEM_SHAPE_VOLUME>
157.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017536: Chlorfenac

Structure for CHEM017536: Chlorfenac