ContaminantDB: Showing structure for CHEM020636: 3,4,5-Trimethoxyphenylacetonitrile

25887
  -OEChem-10091915013D

28 28  0     0  0  0  0  0  0999 V2000
   -2.5977   -0.0960    0.7277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -2.3864    0.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910    2.3850    0.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    0.2278    1.0411 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525    0.1887   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009   -0.0026    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -1.1581    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    1.2486    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483   -1.0625   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    1.3442   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    0.2909   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175   -0.7138   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479   -3.5160   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087    2.9941   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    0.2562    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596   -1.9252   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962    2.3224   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135    1.2161   -1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005   -0.5206   -1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386   -1.7701    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105   -0.6071   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876   -0.2229   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073   -3.6083    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480   -3.5101   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   -4.4071   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628    2.3090   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    3.3018   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145    3.8825   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  3  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25887

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
9
13
1
10
6
4
14
5
12
11
2
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.34
12 0.28
13 0.28
14 0.28
15 0.36
16 0.15
17 0.15
2 -0.36
3 -0.36
4 -0.56
5 -0.14
6 0.08
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 5 6 7 8 9 10 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>
0000651F00000003

> <PUBCHEM_MMFF94_ENERGY>
64.6413

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.383

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18202009836555584209
11680986 33 17760657962273982755
12251169 10 18409726296842856752
13140716 1 18123194759927856490
13380535 76 18118122468171286741
13538477 17 18189059862050664414
14614273 12 18189901920338168013
15042514 8 18337397157028345706
15207287 21 18060138773065770662
15669948 3 18264216966471854518
16752209 62 18408045091517808732
16945 1 18338532913984579916
17846911 113 18341896302837160650
193761 8 17977674104255829239
20510252 161 18272091569675945472
20645476 183 17169856571920384006
21650355 55 18195235840238602346
220403 375 18119248359266336845
22344851 341 18053956055963427091
2334 1 17763473111267306534
23402539 116 18271236218380505079
23419403 2 16171079751418200015
23559900 14 18271258222130958924
23598291 2 17458921344622694532
257057 1 17835232720590483886
2748010 2 18122080709761884958
305870 269 18192432961581734130
3071541 12 17402616246873988868
3071541 236 18408037403515831672
3084891 72 18410289242011109631
43471831 8 18336268920664354434
5706482 22 18337664209672979816
58807428 26 18266464191823674906
7364860 26 17619630181210658974
81228 2 18269854132063722354
84936 182 17406542615961644400

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
5.34
3.18
0.83
4.81
1.12
0.01
-1.08
-0.9
-2.53
0.33
0.35
-0.12
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
587.481

> <PUBCHEM_SHAPE_VOLUME>
163.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020636: 3,4,5-Trimethoxyphenylacetonitrile

Structure for CHEM020636: 3,4,5-Trimethoxyphenylacetonitrile