ContaminantDB: Showing structure for CHEM020622: 4'-Methylbiphenyl-2-carbonitrile

145512
  -OEChem-10091915003D

26 27  0     0  0  0  0  0  0999 V2000
   -0.7327    3.0824    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601   -0.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692   -0.1916   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -0.3142   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -0.3132    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730   -0.2327   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5729   -0.2317    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599    0.7040   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499   -1.7028    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495    0.5826   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394   -1.8240    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394   -0.6813    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917    2.0195   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -0.3447   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525   -0.3430    2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040   -0.1999   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040   -0.1982    2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433   -2.6055    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    1.4628   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1828   -0.5987    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1828   -0.5980   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727    0.9440    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988   -2.8082    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213   -0.7760    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  3  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  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
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
145512

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 -0.15
11 -0.15
12 0.14
13 -0.15
14 -0.15
15 0.48
16 0.15
17 0.15
18 0.15
19 0.15
20 0.15
21 0.15
25 0.15
26 0.15
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0002386800000001

> <PUBCHEM_MMFF94_ENERGY>
43.5456

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18267302221668932269
11132069 177 18342461421991860881
12236239 1 17676487245921936179
13538477 17 18187357697216821778
13581323 91 18409163299149039850
13583140 156 17842805925345254322
14614273 12 18189896409873839957
15219456 202 17703795782014264342
15375462 189 18040156240495292515
15375462 6 18413951693989505886
15653759 3 18202560683497095274
16945 1 18410856525538527041
17844478 74 17846781801570565016
18175812 5 17703505588074445151
19049666 15 17772195210719715078
19868273 325 18409730685803483101
200 152 16732980946518532539
20279233 1 17775570844371277423
20344682 1 17846499239972332127
20510252 161 18341333279895981041
22094290 60 18412548695566824846
22802520 49 17915190004867789022
2297311 6 18340781389868228510
23402539 116 18342167869393073399
23557571 272 18272376356114522108
23559900 14 18270683061321848638
2748010 2 18268416014089341313
3286 77 16558459898263682947
350125 39 17618513086313911745
474 4 17169560825126045292
5902787 121 18263925625760358843
6442390 28 17696775263254448345
7364860 26 17910675698240760513
77492 1 17676206866135466754
81228 2 18340220587245656177

> <PUBCHEM_SHAPE_MULTIPOLES>
303.71
6.74
1.93
1.01
3.76
1.51
0
-1.54
0
-1.84
0
0.74
-0.11
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
660.407

> <PUBCHEM_SHAPE_VOLUME>
163.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020622: 4'-Methylbiphenyl-2-carbonitrile

Structure for CHEM020622: 4'-Methylbiphenyl-2-carbonitrile