ContaminantDB: Showing structure for CHEM010693: Benzenepropanal, 4-(1,1-dimethylethyl)-

64832
  -OEChem-10091910073D

32 32  0     0  0  0  0  0  0999 V2000
    5.4035    0.0193   -0.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679    0.0038    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    0.0034   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420   -0.7248    1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -0.7235   -1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886    1.4174    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -1.2047   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925    1.2112   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859    0.0027   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924   -1.2051   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934    1.2108   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    0.0022   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029   -0.0006    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055   -0.0120    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250   -0.7007    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456   -1.7794    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597   -0.2544    2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364   -1.7782   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9200   -0.6990   -0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5509   -0.2524   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8773    1.3579    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088    1.9901    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093    1.9913   -0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -2.1558   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784    2.1767   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208   -2.1529   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234    2.1581   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756    0.8744   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747   -0.8683   -1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    0.8857    1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258   -0.8841    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -0.0439    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64832

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 -0.15
12 0.14
13 0.06
14 0.45
2 0.14
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.14
32 0.06
7 -0.15
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
4 2 4 5 6 hydrophobe
6 3 7 8 9 10 11 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>
0000FD4000000001

> <PUBCHEM_MMFF94_ENERGY>
40.3183

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17822007618458580432
10680689 15 18273497879212059863
11132069 177 18273497861963677549
11401426 45 18413383229102897773
12119455 92 16917064447705910628
12236239 1 17676491649138822276
12251169 10 18411136961233417864
124424 183 17821443577968321447
13214271 11 18410575072268742127
13675066 3 18408042914027502730
13760787 19 16732979825505584315
13760787 5 18260269689104328421
14943859 89 12967126121026400580
15209294 21 17845945030477980761
16945 1 18411709811181454119
17834072 33 16153717552435466254
18186145 218 16988572285576444446
19026448 4 15985111807501603589
19026448 5 16298397871822761711
19784866 170 18337114462269652256
200 152 18272641368845337511
20645477 56 17917433082294252217
21029758 27 18113904883258906524
23402539 116 18201430372389775468
23557571 272 16845576426582351961
23559900 14 18272658901039197918
265663 24 15123508112329756222
26918003 58 17385719201565661256
2748010 2 18123197805307576303
34934 24 18338793391362240829
42 15 18113335285070306426
69090 78 17846774126738554342

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
9.29
1.26
0.98
9.05
0.16
0.17
0.07
1.18
-0.93
-0.04
-0.44
-0.16
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
573.757

> <PUBCHEM_SHAPE_VOLUME>
165.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010693: Benzenepropanal, 4-(1,1-dimethylethyl)-

Structure for CHEM010693: Benzenepropanal, 4-(1,1-dimethylethyl)-