ContaminantDB: Showing structure for CHEM008275: Fenchlorazole-ethyl

3033865
  -OEChem-10091909273D

30 31  0     0  0  0  0  0  0999 V2000
   -1.5460    0.5290   -2.5939 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9120   -3.6687   -0.0122 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869   -2.4977    1.5257 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832   -2.5534   -1.3576 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9943    1.2253    0.3465 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1781    0.3708    0.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654    2.4828    0.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892    0.2207    0.1143 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971    1.2317    0.1317 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493   -0.7980    0.0580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542    0.4589    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498   -0.9832    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517    0.5632    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896    0.6186   -1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917    0.5364    1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -2.2777    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    0.8561   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5646    0.7739    1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002    0.9338    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124    1.2415    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4960    0.9301    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087   -0.1942    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326    0.4320    2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2386    0.9803   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475    0.8352    2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155    1.5750   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6386    1.5235    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5293    0.1985    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -0.8579    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638   -0.8072   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3033865

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 -0.57
11 -0.02
12 0.01
13 0.43
14 0.18
15 -0.15
16 1.05
17 -0.15
18 -0.15
19 0.18
2 -0.29
20 0.81
21 0.28
23 0.15
24 0.15
25 0.15
3 -0.29
4 -0.29
5 -0.18
6 -0.43
7 -0.57
8 0.59
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 7 acceptor
3 8 10 12 cation
3 9 10 13 cation
5 8 9 10 12 13 rings
6 11 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
002E4B0900000001

> <PUBCHEM_MMFF94_ENERGY>
58.6596

> <PUBCHEM_FEATURE_SELFOVERLAP>
28.115

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18407763624936263045
11315181 36 14692573247828577008
11405975 8 18339359790401410432
12236239 1 17703789189429498785
12516196 113 8934997066545320416
12592029 89 18336825295122767243
12643181 29 18410862049969542750
12788726 201 17838037561704988910
13140716 1 18337674243144098264
13544653 18 9871754610953892264
13583140 156 16444167829388943204
14787075 74 18129380561570955579
15295992 7 18130789031159869696
15309172 13 18408605868175826913
16752209 62 18195231442166172106
16945 1 18266462001548803875
17980427 23 15068624855827340807
1813 80 17339848465171082246
18915476 22 18190448360452829159
200 152 9295290529871589600
204376 136 18410014351049984465
20600515 1 16081667582091219549
20602899 9 16558754545799966039
21033648 144 18270104851397623676
21033650 10 16700366103667270720
21236236 1 18338517559587779603
21524375 3 18273218594642426449
21756936 100 17917993871335551449
22079108 93 18342737468377978937
22224240 67 18333452045610700737
2297311 6 16153713089632422204
23402539 116 17988921180389806572
23419403 2 12198821450422081263
23559900 14 18201434835931921512
335352 9 18411703184484772908
350125 39 18266184018021652946
4340502 62 18410020923014533803
474 4 18342460326611832713
5104073 3 18264200491415488888
559249 180 18409725184541532498
59755656 215 18261959543997371902
59755656 520 18343016696775453615
6669772 16 18271530797508814118
81228 2 17684635915594985890
8272917 22 18127135178443841029

> <PUBCHEM_SHAPE_MULTIPOLES>
435.42
10.62
2.9
1.46
9.86
3.43
0.66
-7.35
-1.35
0.67
-0.09
-1.61
0.14
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
877.554

> <PUBCHEM_SHAPE_VOLUME>
259.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008275: Fenchlorazole-ethyl

Structure for CHEM008275: Fenchlorazole-ethyl