ContaminantDB: Showing structure for CHEM018874: 4-Styrylpyridine

101576
  -OEChem-10091913433D

25 26  0     0  0  0  0  0  0999 V2000
    4.6607    0.2584   -0.0183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034    0.2282    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900   -0.2441    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    0.4682    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796   -0.4995    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008   -1.0080   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816    1.2339    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    0.9881   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -1.2198    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765   -1.2385   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1574    1.0034    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548   -0.2328   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    1.1859   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -0.9234    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922    1.5189    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026   -1.5490    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594   -1.8137   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131    2.2035    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    1.7906   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -2.1924    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -2.1990   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8414    1.7863    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7260   -0.4117   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913    2.1245   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8916   -1.6530    0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  3  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  2  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101576

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.62
10 -0.15
11 -0.15
12 -0.15
13 0.16
14 0.16
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 0.03
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 0.03
4 -0.18
5 -0.18
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 1 3 8 9 13 14 rings
6 2 6 7 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00018CC800000002

> <PUBCHEM_MMFF94_ENERGY>
43.6354

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18261107448873139717
10616163 171 18341895237796905231
10680689 15 16298385760405402927
10912923 1 18410011039498272155
11471102 20 18186521008113601036
12107183 9 17689997834345155273
12236239 1 18410293609691643023
13167823 11 18410009931402348082
13760787 19 18413671313707398127
13897977 58 18342461452146400157
14123238 8 18410573989446418437
15242433 33 18411138039127940311
17834072 33 18410292540244805935
18186145 218 17603583027983290386
18522853 276 18342737420558364552
19050596 39 18410573985156739018
19422 9 18410856559766552527
200 152 18410570704165741111
20279233 1 15841833347726941039
20281475 54 18411973667886104135
20300324 65 18272650177723066947
20645477 70 18187925041238824202
21267235 1 18410583880761661711
22485316 2 18410008832027558515
2255824 54 18040719169185048914
22646028 1 18409445886237255195
23402539 116 18342450439549430197
23402655 69 18408603643356361500
23557571 272 17560814185968511520
23559900 14 17916591912501022446
26918003 58 17676488354055043441
300161 21 18410848863153483589
3545911 37 18411984654290783724
42 15 18335139769556439146
4214541 1 18411136909604295397
474 4 17823140206057095948
4990 188 18059868250825123646
5104073 3 18410573993757210945
542803 24 18410576188469725952
573450 72 18341605993302743299
69090 78 18186519920885826490
77779 3 18411420609110126407
9709674 26 18411707581703758375
9981440 41 17326052252859053896

> <PUBCHEM_SHAPE_MULTIPOLES>
283.13
10.48
1.37
0.71
0.56
0
0
0.01
0.23
-0.06
-0.01
-0.01
0
-0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
607.743

> <PUBCHEM_SHAPE_VOLUME>
154.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM018874: 4-Styrylpyridine

Structure for CHEM018874: 4-Styrylpyridine