ContaminantDB: Showing structure for CHEM020472: 4-Nitrobenzylbromide

66011
  -OEChem-10091914533D

17 17  0     0  0  0  0  0  0999 V2000
   -4.0129    0.0003   -1.1660 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1247    1.0978   -0.2307 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1248   -1.0975   -0.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    0.0001   -0.1542 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6543    0.0000    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -0.0001    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    1.2080    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626   -1.2081    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    1.2079    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -1.2082    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334   -0.0002    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903    2.1558    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   -2.1559    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267    2.1679    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268   -2.1682    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811    0.8867    1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810   -0.8876    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
66011

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 -0.15
11 0.37
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.52
3 -0.52
4 0.91
5 -0.14
6 0.13
7 -0.15
8 -0.15
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 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000101DB00000001

> <PUBCHEM_MMFF94_ENERGY>
28.846

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411142432868726707
11062470 55 17603866706520803949
11206711 2 18336267825700693845
11401426 45 18341601612436016665
11769659 78 16343701002377881791
12032990 46 18409741655097456547
14325111 11 18410860953470584721
14911166 2 18409728469558134535
14993402 34 17988922297101941653
16945 1 18410579487078404027
18186145 218 18041002821319652087
19026448 4 16660368086307844609
19026448 5 16630531725891613187
193761 8 17617381675663114219
20201158 50 18411140220776186767
20645477 70 18410575054656914951
21293036 1 18409443713405718757
23235685 24 18409448098403856113
23402539 116 18130500847122151004
23402655 69 18265881494412707181
23552423 10 18260557752998733706
2748010 2 18050854608618310899
369184 2 18411425011641496050
5084963 1 18200878378966329090
528886 8 18411698815801445315

> <PUBCHEM_SHAPE_MULTIPOLES>
215.6
5.8
1.33
0.84
1.29
0
-0.11
0
-1.82
-0.48
0.06
0.7
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.594

> <PUBCHEM_SHAPE_VOLUME>
131.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020472: 4-Nitrobenzylbromide

Structure for CHEM020472: 4-Nitrobenzylbromide