ContaminantDB: Showing structure for CHEM020791: Lofemizole

71967
  -OEChem-10091915063D

22 23  0     0  0  0  0  0  0999 V2000
    4.6540   -0.1112    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858   -0.2409    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607    1.4625    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376   -0.7972    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    0.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489    0.1376   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489    0.1365    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297   -2.2552   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291    1.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408    0.0470   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408    0.0460    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2662   -0.7387   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    0.1723   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    0.1704    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687   -2.5625   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -2.5633    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781   -2.8025    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0728    1.7926   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    0.0127   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    0.0111    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  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
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71967

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.04
11 -0.15
12 -0.15
13 0.18
14 0.27
15 0.15
16 0.15
2 0.03
20 0.15
21 0.15
22 0.15
3 -0.57
4 0.17
5 -0.33
6 0.05
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
3 2 3 10 cation
5 2 3 4 5 10 rings
6 6 7 8 11 12 13 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>
2

> <PUBCHEM_CONFORMER_ID>
0001191F00000001

> <PUBCHEM_MMFF94_ENERGY>
25.0502

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 15647054854730194392
10465860 250 18060133215921174602
11401426 45 16588019130684724428
11471102 22 16415206701629132002
12138202 97 18201430368258260599
12236239 1 17676488345697132645
124424 183 17775281638790680050
12500047 106 18412538786766140606
12716758 59 18342462504207561955
12932764 1 17603856815042433236
13581323 91 18408039615297479563
13760787 19 18411139134829968926
14993402 34 17749103396209136567
15219456 202 17632580435257595020
15279307 12 18040431083700159059
15309172 13 15502380014787492480
15653759 3 18131630110246836242
15775835 57 17967533441372033217
16945 1 18410856564251287457
18175812 5 17917988412506094380
19026448 4 18272369789478525312
19026448 5 18260830414945016196
19049666 15 17702677531322713551
19422 9 17748834032992786242
200 152 16226046725776746699
20201158 50 17418377977949247790
20279233 1 17704076196012610190
20645464 45 17917713500339469907
20645476 183 17821443569457956507
20645477 56 18411422778237844673
20645477 70 16343147905132230820
20871998 184 18271529813950370095
21061003 4 16916795131417670154
23402539 116 18342730802530667901
23559900 14 18272088267510570306
474 4 17097504334705022772
528886 8 16226047803565819488
77492 1 17676205779545482245

> <PUBCHEM_SHAPE_MULTIPOLES>
259.44
6.6
1.3
1.07
3.35
0.59
0
-0.1
0
-1.52
0
0.7
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
553.573

> <PUBCHEM_SHAPE_VOLUME>
147.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020791: Lofemizole

Structure for CHEM020791: Lofemizole