ContaminantDB: Showing structure for CHEM019417: 4-Phenyl-1-cyclohexene

21096
  -OEChem-10091914083D

26 27  0     1  0  0  0  0  0999 V2000
    0.7310    0.1954    0.3577 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4187   -1.1787    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    1.0578   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148   -1.0288    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707    0.0854    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795    0.9886   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681    0.0608   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150    1.0212    0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009   -0.9515   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955    0.9198    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814   -1.0529   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287   -0.1172   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052    0.6916    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299   -1.7238   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557   -1.8029    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    2.1022   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    0.7487   -1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166   -1.9811    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -0.8137    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201    1.7359   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537    0.0850   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118    1.8352    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -1.6865   -1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552    1.6489    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970   -1.8570   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035   -0.1953   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21096

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.14
10 -0.15
11 -0.15
12 -0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.14
4 0.14
5 -0.14
6 -0.29
7 -0.29
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000526800000002

> <PUBCHEM_MMFF94_ENERGY>
22.2142

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17748545944098573772
11031198 65 17530975699854127014
12932764 1 18341895198957024401
13296908 3 15841554080373976332
13581323 91 17917989473167714295
14144814 61 18411138026031846928
14325111 11 18411139134133519736
14993402 34 18410575084689459428
15279307 12 18411418410108606487
15669948 3 18060134383725193111
15775835 57 18411143536480422268
16945 1 17847061082167081987
17844478 74 16515688818638982125
18175812 5 15791736320884476267
18186145 218 17967251987943979566
190213 19 18410854360621847754
19422 9 18410857654877860907
200 152 18335693962340627871
20201158 50 16950563268316290184
20279233 1 15769774649887686212
20645464 45 15502374547589523425
20645476 183 18410576231730954039
20645477 70 17749659701843311555
21639500 275 17895473760117227884
23402539 116 17489580135109316261
23402655 69 18260827077085780829
23463225 33 18339922610777786246
23552423 10 18124872614983247589
23559900 14 17346321462670693692
3248919 1 18259701215854573874
474 4 18044658839490988364
57096353 35 18339360889063381020
63268167 104 18187081762816644028
77492 1 18411138034621774986
8030462 33 18411981390110325051

> <PUBCHEM_SHAPE_MULTIPOLES>
246.95
6.24
1.33
0.94
0.25
0.06
0.02
-0.03
0.18
0.09
0.02
0.01
-0.03
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
517.218

> <PUBCHEM_SHAPE_VOLUME>
133.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM019417: 4-Phenyl-1-cyclohexene

Structure for CHEM019417: 4-Phenyl-1-cyclohexene