ContaminantDB: Showing structure for CHEM034581: 2-Methylbenzyl alcohol acetate

87085
  -OEChem-10042218423D

24 24  0     0  0  0  0  0  0999 V2000
    1.6536    0.1975   -0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880   -0.0031    1.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    0.1753    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734   -0.9740    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    0.0944    0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745    1.4237    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -0.8751   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307   -2.3214    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141    1.5227   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334    0.3734   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    0.1329   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7812    0.2537   -1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037    0.9151    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -0.8298    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259    2.3281    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884   -1.7605   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955   -2.3345   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175   -2.6111    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -3.0921   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971    2.4948   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    0.4506   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749    1.2159   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309   -0.5701   -2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    0.2017   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87085

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 0.66
12 0.06
15 0.15
16 0.15
2 -0.57
20 0.15
21 0.15
3 -0.14
4 -0.14
5 0.42
6 -0.15
7 -0.15
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0001542D00000002

> <PUBCHEM_MMFF94_ENERGY>
25.352

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10726558 24 18339648828187508799
12716758 59 18342455954187224434
12932764 1 18408891762863685576
13024252 1 12251899309174722931
13296908 3 17346882256139108156
14144814 61 18334012791776387640
14325111 11 18410853218165847840
14993402 34 18187082862454846733
15669948 3 18336546126712318766
15775835 57 17894353263141982956
16945 1 18412259558284075155
18186145 218 17988926630555391520
20201158 50 17775851215736266430
20279233 1 17704071807078214422
20645476 183 18040441022344074358
20645477 56 18410858776201980776
20645477 70 16128378130062801828
23402539 116 18342161267928093101
23559900 14 18201998816407994056
369184 2 14477247063091196995
43471831 8 18336260150657796603
77492 1 17821721732703242872

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.21
1.63
0.93
5.12
0.66
0.07
-1.15
1.43
-1.31
-0.04
0.75
-0.05
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.303

> <PUBCHEM_SHAPE_VOLUME>
136.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM034581: 2-Methylbenzyl alcohol acetate

Structure for CHEM034581: 2-Methylbenzyl alcohol acetate