ContaminantDB: Showing structure for CHEM045570: (Bromomethylphenyl-4')-2 benzonitrile

1501912
  -OEChem-10101916323D

26 27  0     0  0  0  0  0  0999 V2000
    5.1029    1.1800    0.0013 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    3.0594    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133   -0.4766    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -0.4255    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969   -0.5762   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052   -0.4996   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064   -0.5032    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -0.5496   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004   -0.5530    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265    0.7873    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429   -1.6287    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873   -0.6290   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213    0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377   -1.6193   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1268   -0.4067   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377    2.0440    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764   -0.4791   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -0.4854    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299   -0.5664   -2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.5726    2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -2.5844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827   -1.1312   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833   -1.1341    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749    1.7327   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872   -2.5560   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2129   -0.3996   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 16  3  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1501912

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.23
10 0.07
11 -0.15
12 0.37
13 -0.15
14 -0.15
15 -0.15
16 0.48
17 0.15
18 0.15
19 0.15
2 -0.56
20 0.15
21 0.15
24 0.15
25 0.15
26 0.15
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 acceptor
6 3 5 6 7 8 9 rings
6 4 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0016EAD800000001

> <PUBCHEM_MMFF94_ENERGY>
44.3629

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18337669715626212301
12107183 9 17542215767160491066
12236239 1 17748825207104115739
12403814 3 18060133258343352796
12670546 56 18335414630784810530
13214271 11 18272367585812130125
13583140 156 17842525532579119314
13897977 58 18411421726023383844
14289901 80 18408601440423247802
14787075 74 18042686285502131376
15048467 5 17561092397212611209
15219456 202 17775007834256581014
15375462 6 18341894078413535382
16945 1 18338797802098286563
17844478 74 17846779581199021563
18175812 5 17775560961835885591
192875 21 17167869672804517028
19868273 325 18409730664497393213
200 152 17240199945689196603
20344682 1 17917993884141345175
20510252 161 18340770325753015985
21652331 79 18411980291216356408
22094290 60 18413392016479443082
2297311 6 18341062851791316678
23114952 82 17487633935261581052
23352939 185 18130513027771176984
23402539 116 18412537717277196583
23557571 272 18271815613753113996
23559900 14 18199186179454100102
2748010 2 18268413789449243313
474 4 17459477813475792812
5104073 3 18410856538513334506
7364860 26 17982733266640740481
77492 1 17676209043931877127
81228 2 18268164071386898849

> <PUBCHEM_SHAPE_MULTIPOLES>
330.23
8.41
1.99
0.98
5.8
1.63
0
0.02
0
-1.07
0
0.55
-0.2
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
699.632

> <PUBCHEM_SHAPE_VOLUME>
189.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045570: (Bromomethylphenyl-4')-2 benzonitrile

Structure for CHEM045570: (Bromomethylphenyl-4')-2 benzonitrile