ContaminantDB: Showing structure for CHEM022435: 1-(2,3,6-trimethyl phenyl)-3-Buten-2-one

41183
  -OEChem-10201916093D

30 30  0     0  0  0  0  0  0999 V2000
    1.8639   -0.1189   -1.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    0.2505    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957   -0.8647    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548    1.5227    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966   -0.7078   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    0.0848    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557    1.6797   -0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    0.5645   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832   -2.2303    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034    2.7334    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962   -1.8852   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526   -0.1277   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518   -0.3520    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.5492   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    0.9562    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -0.7521    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    2.6638   -0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8872    0.7048   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259   -2.3849    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -2.3727    1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -3.0416    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561    2.6218   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781    3.6267   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878    2.9299    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -2.5324   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931   -2.4573    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088   -1.5752   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -0.3499    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5541   -0.7106   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789   -0.5563   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41183

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
17
10
3
16
9
5
12
13
8
6
4
11
15
7
1
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.14
11 0.14
12 0.49
13 -0.14
14 -0.3
17 0.15
18 0.15
2 -0.14
28 0.15
29 0.15
3 -0.14
30 0.15
4 -0.14
5 -0.14
6 0.2
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 14 hydrophobe
6 2 3 4 5 7 8 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000A0DF00000002

> <PUBCHEM_MMFF94_ENERGY>
38.1388

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18261658347031965671
11680986 33 17903918108371522323
12032990 46 18339923822069366123
12423570 1 17027940153691520385
12524768 44 17832698350873376531
12532896 13 17554904169419950369
12716758 59 18408600361911494784
13024252 1 17749396944597301145
14115302 16 17823137985099911895
14614273 12 18043244639714017101
14911166 2 18337940230531958629
15219456 202 18059844117124591896
15775835 57 17677051226846817788
16945 1 18337938014254980601
17134986 127 17184472014779384380
17870717 6 18128835044784632006
20201158 50 17988642965271849910
20645476 183 17603863395069662723
20645477 70 17834940246814984391
20871998 22 18123747814682770539
20871999 31 18408881845488754509
21061003 4 16702300152777186328
21296965 67 18341611572401898651
21501502 16 18268154330137567557
22213442 358 18342172323221476412
22802520 49 18057614169819567894
23402539 116 18411411796180152638
23419403 2 18049410885369127004
23557571 272 18272940405611063852
23559900 14 18270392786215455330
2748010 2 18119227701138437269
3071541 250 18193278713677976473
353137 74 18193555562806097841
53812653 8 18120933906502829505
7364860 26 17982447406059445497
77492 1 17531238418750847680
81228 2 18270136607847330872
9709674 26 18411707560835518406

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.93
2.3
0.9
5.66
0.71
-0.04
-2.22
-1.53
-1.58
0.26
0.27
-0.06
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
581.644

> <PUBCHEM_SHAPE_VOLUME>
164.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM022435: 1-(2,3,6-trimethyl phenyl)-3-Buten-2-one

Structure for CHEM022435: 1-(2,3,6-trimethyl phenyl)-3-Buten-2-one