ContaminantDB: Showing structure for CHEM044027: Bromurone

18870
  -OEChem-10101915263D

24 24  0     0  0  0  0  0  0999 V2000
    5.0536   -0.3584    0.0012 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602   -1.6212   -0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691    0.1344    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    0.5603   -0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494    0.3459   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -0.4049    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    1.4377   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -0.9504    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560   -0.7111   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155    1.5749    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784    1.2269   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   -1.1614    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853   -0.0727    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143    1.5396   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153    2.4538   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -1.8485    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413   -0.4793   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0489   -0.5045    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876   -1.7702   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903    1.7786    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929    2.0224   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525    2.0156    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443    2.0861   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935   -2.1799    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  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
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18870

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.11
10 0.3
11 -0.15
12 -0.15
13 0.11
14 0.37
15 0.15
16 0.15
2 -0.57
23 0.15
24 0.15
3 -0.66
4 -0.55
5 0.12
6 0.69
7 -0.15
8 -0.15
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 acceptor
1 4 donor
6 5 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>
000049B600000001

> <PUBCHEM_MMFF94_ENERGY>
38.0025

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410570708329229345
11401426 45 18412541016381486488
11471102 20 18410008857997835460
12251169 10 18411136952311232383
124424 183 18334294270763118497
12932764 1 17095790096896808908
13380535 76 18411138047607416847
13690532 89 18410575072326900674
13922767 16 18272366482127101064
14144814 61 18410855447554587353
14252887 29 17988933245253413678
14325111 11 18410856555761696577
15196674 1 18410573963687183652
15442244 35 18195246611557553753
17802600 8 18411132550270596685
17834072 33 18271805765340252980
18186145 218 18187080629077003805
18522853 276 18343301465754748712
200 152 18060135440149802683
20201158 50 18410576175764425538
20279233 1 18343309166826354142
20645477 70 18341895134933708142
20871998 22 18199474268754046294
21267235 1 18410865372971002059
23402539 116 18202275905917341949
23402655 69 18340762659489600333
42 15 18408325497089873521
4214541 1 18410573972525239457
4990 188 18202010915019663374
5104073 3 18410856563940201497
69090 78 18342453772861062471
8809292 202 18260552272319991818
9709674 26 18412269440883043183

> <PUBCHEM_SHAPE_MULTIPOLES>
257.64
8.97
1.52
0.61
0.65
0.19
0
-0.61
0
0.39
0
-0.1
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
511.305

> <PUBCHEM_SHAPE_VOLUME>
157.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044027: Bromurone

Structure for CHEM044027: Bromurone