ContaminantDB: Showing structure for CHEM007820: VANILLYLIDENE ACETONE

5354238
  -OEChem-10091916343D

26 26  0     0  0  0  0  0  0999 V2000
   -2.5932    1.6791   -0.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -0.6519    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390   -0.8490   -0.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -0.6987   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352    0.5111   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408    0.4910   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   -1.8684    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445   -0.6586   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594   -1.8483    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984   -0.7197   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934    0.3651    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    0.2358    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8787    2.5075    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702    1.5050    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253    1.4177   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482   -2.8049    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -2.7666    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501   -1.7010   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    1.3646    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    1.9792    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    3.3946    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513    2.8266    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234   -1.5483    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9614    1.6101    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629    1.4601   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887    2.3782   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5354238

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.18
11 -0.14
12 0.49
13 0.28
14 0.06
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.53
23 0.45
3 -0.57
4 0.03
5 0.08
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0051B2FE00000002

> <PUBCHEM_MMFF94_ENERGY>
45.4811

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412824694560518316
12173636 292 18411133662630047574
122479 349 18341050735662194116
12346645 44 18408603630334283555
12390115 104 18199768971956033857
13024252 1 12251894902491122895
13081056 2 18341896311785843260
13897977 58 18262522605809957484
14123255 52 18122344575663481729
14144814 61 18187077352238568050
14325111 11 18409446977596746342
15042514 8 18264212593958692699
15219456 202 18200882764091424414
16945 1 18336277816000332919
1741750 31 18341049614459393712
17834072 32 18337672997044887093
18186145 218 18338517418085551764
18522853 276 18335983155115223468
20300324 65 18272364295951603311
20510252 161 18413672409140200273
20645477 56 18410018697440947444
20645477 70 17131565964062098918
21501502 16 18265889168596215499
21524375 3 18338793395224496639
22182937 141 18271815570735337401
2306618 200 18202009836592670523
23402539 116 18340197579337999287
23557571 272 18271257087916818132
23559900 14 18199748056071801126
27216 239 18334864900471844073
2748010 2 18119257168777277527
3071541 12 17907862795098672503
4214541 1 18410011027246463660
5104073 3 18335981995953861930
6333449 129 18409728439488088629
69090 78 18343579676604118510
77779 3 18409450302175766006
90316 7 17458615697227345604
9709674 26 18412549808058949894

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
8.13
2.15
0.66
8.62
0.77
0.01
2.5
0.32
-1.72
0.32
-0.11
0.08
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
557.677

> <PUBCHEM_SHAPE_VOLUME>
156.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007820: VANILLYLIDENE ACETONE

Structure for CHEM007820: VANILLYLIDENE ACETONE