ContaminantDB: Showing structure for CHEM043177: 2-benzyl-2-methyl-3-butenitrile

5463804
  -OEChem-10101914563D

26 26  0     1  0  0  0  0  0999 V2000
   -3.9596   -0.9685    0.6603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926   -0.0823   -0.1331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5116   -0.7538    0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292   -0.4394    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145   -0.5058   -1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    1.4237    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062   -1.2475   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    0.6501    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9231   -0.5782    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -0.9576   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    0.9400    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    0.1362   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    2.3831   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882   -0.4942    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -1.8467    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -1.5984   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892   -0.1162   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445   -0.1481   -2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515    1.7570    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258   -2.1039   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098    1.2804    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -1.5839   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    1.7911    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011    0.3617   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679    3.4272   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847    2.1657   -1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  3  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 13  2  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5463804

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
3
2
7
6
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.3
19 0.15
2 0.34
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.14
4 -0.14
6 -0.29
7 -0.15
8 -0.15
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
1 5 hydrophobe
6 4 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00535EFC00000001

> <PUBCHEM_MMFF94_ENERGY>
30.4039

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18200592489016491172
11031198 65 18201727292369465142
12186901 62 18336554798230054317
12932764 1 17988351616196987086
13214271 11 18338229466234783565
13380535 21 18193843634884139273
13380536 127 18040987406476422128
13764800 53 18042122064206949773
14577589 140 12103847869070619357
15219456 202 18272649017712709936
15310529 11 18342737377671949566
15775835 57 17703509999353946404
16945 1 18339908407431506810
17844478 74 18412267233216514361
19422 9 16773515572342590511
21501502 16 18116994386246828778
21524375 3 17545305394497372837
22802520 49 18268990878139558516
23402539 116 18261382390724486582
23419403 2 11792730411158023273
23557571 272 18333735710261070556
2748010 2 18271232820919026704
45790113 53 18058733494126459054
8030462 33 18188195507923808466
81228 2 18114190683589404993

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
5.72
1.67
1.15
0.29
0.93
-0.23
-0.81
0.36
-0.63
-0.32
-0.15
-0.03
0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
537.34

> <PUBCHEM_SHAPE_VOLUME>
150.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043177: 2-benzyl-2-methyl-3-butenitrile

Structure for CHEM043177: 2-benzyl-2-methyl-3-butenitrile