SynCED: Showing structure for CHEM020683: Brofoxine

30630
  -OEChem-10091915023D

24 25  0     0  0  0  0  0  0999 V2000
    4.3986    0.6379   -0.0318 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385    0.5792   -0.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324   -1.2641   -0.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648   -1.5417    0.0318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659    1.2745    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314    0.3522   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -1.0273    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236    2.2993   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    1.9932    1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491    0.8371   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172   -1.9121    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052   -0.7710   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348   -0.0411   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185   -1.4160    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701    2.9805   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717    1.7947   -2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8380    2.9044   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    2.6241    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485    2.6239    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    1.2711    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282    1.9099   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -2.5509    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573   -2.9870    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515   -2.1140    0.0179 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 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
30630

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.11
10 -0.15
11 -0.15
12 0.78
13 0.11
14 -0.15
2 -0.43
21 0.15
22 0.37
23 0.15
24 0.15
3 -0.57
4 -0.55
5 0.42
6 -0.14
7 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 3 acceptor
1 4 donor
3 5 8 9 hydrophobe
6 2 4 5 6 7 12 rings
6 6 7 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000077A600000001

> <PUBCHEM_MMFF94_ENERGY>
40.6486

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18199467855771566632
10967382 1 18337953514470139942
11132069 177 18341047501630792192
11206711 2 18409451353925763278
12423570 1 12651290907673970569
12932764 1 17898582973063440474
13024252 1 15140682470743959977
13140716 1 18050848016213004306
13380535 21 18197227953317912844
14614273 12 18334853875137651884
15490181 7 17756429253132464000
15775835 57 18336835169405554680
15906896 17 17486770767094616937
16945 1 18336538399791625782
193761 8 18121779430765098054
20510252 161 18343584036259239448
20525323 117 18342174432055531138
20588541 1 18338800129564742946
21501502 16 18339081463155536594
2334 1 17690562309376144674
23402539 116 18340477975956191158
23463225 33 18334009467883202578
23552423 10 18261958423127263914
23559900 14 17622446035692716254
25610 137 18411984675823616506
2748010 2 18267022743730669182
3312278 4 18411982463999926619
353137 74 18335415755522858042
43471831 8 18334852797491640482
5084963 1 18337110051565047128
53655031 270 18411984684482259370
537710 114 18264776630189894253
74978 22 17907297654880377998

> <PUBCHEM_SHAPE_MULTIPOLES>
277.34
5.29
2.29
0.84
3.57
0.3
0.08
-0.36
-0.11
-0.81
-0.04
-0.21
0.5
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
579.952

> <PUBCHEM_SHAPE_VOLUME>
162.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM020683: Brofoxine

Structure for CHEM020683: Brofoxine