ContaminantDB: Showing structure for CHEM018706: m-Cresyl acetate

67406
  -OEChem-10091913373D

21 21  0     0  0  0  0  0  0999 V2000
    1.4914    0.0255   -0.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770   -0.2371    1.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194   -0.6451   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902    0.2286   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6856   -0.8537   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    0.6457    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    1.5193   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015    1.7279    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558   -1.8018    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948   -0.2078    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7541   -0.4015   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230   -1.8579   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135    0.8211    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089    2.3668   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    2.7329    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6870   -2.5849   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309   -2.2258    1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835   -1.4987   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301   -1.2326   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708   -0.6434    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    0.5188   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  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
M  END
> <PUBCHEM_COMPOUND_CID>
67406

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
32
3
28
5
25
17
31
34
14
7
16
6
19
12
24
33
2
18
10
20
4
27
22
26
15
8
9
23
13
21
11
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 0.66
11 0.06
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.57
3 -0.14
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001074E00000001

> <PUBCHEM_MMFF94_ENERGY>
30.5957

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18272083924449191153
12932764 1 17676486112319628052
13024252 1 15430044223170595005
14128692 85 18187368791154290189
16945 1 18338518543235257301
19422 9 18260272923773929654
20645464 45 17632298934474176916
20715346 28 17846771914819587200
20871998 184 18273498978829410479
21040471 1 18123761846204029877
23402539 116 18271517612232937013
23552423 10 18042691791507845141
2748010 2 18268701878464736189
369184 2 18334288743266951937
75552 356 18410857650682847557

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.09
1.6
0.84
3.4
0.21
0.16
-1.75
0.3
-1.51
0.01
0.4
-0.03
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.808

> <PUBCHEM_SHAPE_VOLUME>
124.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM018706: m-Cresyl acetate

Structure for CHEM018706: m-Cresyl acetate