ContaminantDB: Showing structure for CHEM004599: 2-ACETYL-4-ISOPROPENYLPYRIDINE

529344
  -OEChem-10091915103D

23 23  0     0  0  0  0  0  0999 V2000
    2.4626   -1.9114    0.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    1.4139   -0.0927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143    0.1697   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534   -0.5927    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618    0.0716    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162   -0.4770    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258    1.5536   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -0.6738    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374    2.1219   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565   -1.8870   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    0.0827    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    0.1283    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -1.6733    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    2.2009   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614    3.1965   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833   -2.6132    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002   -1.9647   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073   -2.1787   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051    0.6328   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5562   -0.6264    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958    0.7636    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729   -0.3821    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    1.1211    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  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
M  END
> <PUBCHEM_COMPOUND_CID>
529344

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.14
11 0.06
12 -0.3
13 0.15
14 0.15
15 0.15
2 -0.62
22 0.15
23 0.15
3 0.03
4 -0.15
5 0.4
6 -0.17
7 -0.15
8 0.42
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 2 3 4 5 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000813C000000001

> <PUBCHEM_MMFF94_ENERGY>
34.4474

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18413384341457196858
11769659 78 18342170102818310455
11806522 49 18124870415627637310
12032990 46 18408892814719261674
12251169 10 18271813436331113675
14128692 85 18339926012312549069
14252887 29 18272102590345787850
15375462 189 18333169474710642859
16945 1 18410849966875741149
20201158 50 18333449863055320154
20281407 28 18411700976038035354
20645477 70 18048023353899196967
20653085 51 9439114403353341788
20711985 365 18121215381320946622
20871998 184 18199185092267750341
20871998 22 18341342101684849974
21501502 16 18266463298581116677
21501925 9 18268983357609579707
23402539 116 18334565850726250114
23463225 33 18411140225166028247
23552423 10 18192714659933609101
23559900 14 18267858381801265594
2748010 2 17835245545441723821
7364860 26 18126846233685799841

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
5.46
1.97
0.66
0.57
0.22
0
-1.96
0.44
-0.06
-0.2
-0.17
-0.03
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
488.706

> <PUBCHEM_SHAPE_VOLUME>
135.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004599: 2-ACETYL-4-ISOPROPENYLPYRIDINE

Structure for CHEM004599: 2-ACETYL-4-ISOPROPENYLPYRIDINE