ContaminantDB: Showing structure for CHEM009738: Benzene, ethenyl-, ar-bromo derivs.

16264
  -OEChem-10091909563D

16 16  0     0  0  0  0  0  0999 V2000
    1.0602   -2.4631    0.0813 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    0.3595    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662   -0.9331    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367    1.4507    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -1.1348   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031    1.2489   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010   -0.0438   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493    0.6320    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984    0.8837   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    2.4661    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402   -2.1344   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4795    2.0983   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -0.2005   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955    0.6195    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    1.0790   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    0.9028   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16264

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.11
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 0.03
3 0.11
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.18
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 9 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00003F8800000001

> <PUBCHEM_MMFF94_ENERGY>
25.2023

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18268152139994000744
12897270 3 18411135861384361988
14128692 85 17983290430866999614
16714656 1 18338518671746588060
16945 1 18411975888478901385
193761 8 18194962933447242905
21040471 1 18411694383221167856
23235685 24 18408320016558843877
23552423 10 18264206919952778055
241688 4 17042040161661741042
2748010 2 18410573972277287262
5084963 1 18059016227512373232
528862 383 18262514771678982698
68250623 7 18268434533951385355

> <PUBCHEM_SHAPE_MULTIPOLES>
191.16
3.13
2.23
0.7
0.28
1.24
0.01
-0.81
0.39
0.82
-0.02
0.13
-0.02
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
380.903

> <PUBCHEM_SHAPE_VOLUME>
114.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009738: Benzene, ethenyl-, ar-bromo derivs.

Structure for CHEM009738: Benzene, ethenyl-, ar-bromo derivs.