ContaminantDB: Showing structure for CHEM043470: (2-bromo-2-nitrovinyl)benzene

6433494
  -OEChem-10101915053D

18 18  0     0  0  0  0  0  0999 V2000
    3.6177    1.2431    0.0934 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6457   -1.3934   -1.2280 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6520   -1.6341    0.9492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123   -0.9419   -0.0768 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5896    0.6909    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    0.5553   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290    0.2983    1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560    1.2411    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302    0.0272   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190   -0.2300    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696   -0.3655   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    0.5089    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552    0.8570   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357    0.3980    2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104    2.3235    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369   -0.0783   -2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171   -0.5357    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740   -0.7768   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
6433494

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.11
10 -0.15
11 -0.15
12 0.31
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.52
3 -0.52
4 0.84
5 0.03
6 -0.15
7 -0.15
8 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 acceptor
1 2 anion
1 3 acceptor
6 5 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00622AD600000001

> <PUBCHEM_MMFF94_ENERGY>
37.7593

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.455

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18261954149940850460
107287 299 18409453608926044052
12138202 97 17168688834599655399
12326174 3 18411699859673683314
12423570 1 14940071304552824736
12716758 59 16805876278454465177
15076042 46 16557922095443805051
15207287 21 17677042563707761122
15219456 202 17894905217905240760
15775835 57 18339074990360090886
15852999 172 17095511894616710442
16945 1 18336542819286820464
18175812 5 17677046970666317124
19422 9 16988573406847914412
20201158 50 17967529090564725345
20279233 1 17822008722586714545
20645464 45 17530961410561522369
20645477 70 18339633452341966847
207724 885 11025783302274214440
21061003 4 18261962941317087664
21922407 69 17561082484027204056
22445834 79 17489875916458280215
22802520 49 17459182972154408405
23236772 104 17560804380631534225
23402539 116 16588570020032336087
23557571 272 16950002547419474205
23559900 14 17023169497793688656
29004967 10 18335702758170087809
369184 2 18201719535727165345
528862 383 18342739623923845766

> <PUBCHEM_SHAPE_MULTIPOLES>
236.18
5.27
1.34
1.26
1.43
0.44
0.07
-0.59
-0.07
1.06
0.02
-0.65
0.13
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
475.695

> <PUBCHEM_SHAPE_VOLUME>
141.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043470: (2-bromo-2-nitrovinyl)benzene

Structure for CHEM043470: (2-bromo-2-nitrovinyl)benzene