ContaminantDB: Showing structure for CHEM006416: MENTHYL FORMATE

102772
  -OEChem-10091915593D

33 33  0     1  0  0  0  0  0999 V2000
   -0.1455    1.2764   -0.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050    3.0454    0.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819   -0.5727    0.3121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0375    0.5714    0.4497 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4764   -1.6535   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -1.0432   -0.1106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4166    0.0411    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -2.1763   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -0.0596   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -1.5900    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    1.0397    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564   -1.2056   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090    2.3269   -0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890   -1.0388    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    1.2700    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -2.5158   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -1.2592   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742   -0.5928   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650    0.8374    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414   -0.3855    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447   -2.9048   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -2.7146    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811    0.3699   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159   -0.7886    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495   -2.3429   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1927   -2.0560    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846    1.2999    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    0.7250    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685    1.9635    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3700   -0.8205   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675   -1.7858    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -1.8841   -1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175    2.5216   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102772

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
16
41
33
26
29
8
44
7
23
6
31
14
40
22
18
43
39
35
28
36
21
42
25
37
34
15
38
3
9
13
5
11
20
19
27
32
12
24
2
30
4
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
2 -0.57
33 0.06
4 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0001917400000001

> <PUBCHEM_MMFF94_ENERGY>
28.3846

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17111004838259907109
10219947 1 18340209712304209443
11206711 2 18340491058421131182
12138202 97 17972597675880861900
12423570 1 17617354613227201971
12524768 44 18197494228326560034
13380535 76 17906164058022856431
14993402 34 18195251237290319479
161256 15 18341331171399191946
16945 1 18410289181717809802
17844478 74 18410858776048883090
193761 8 17977947882503777167
20388701 513 18337941389698244680
20711985 344 18335415725410646867
207724 885 18266744769126203803
20871998 184 18412829057777740895
21130352 189 18264200499351119535
21501502 16 18048312241308614510
21524375 3 17611464133973524144
22344851 262 17911234245525564890
23402539 116 18270671069267009295
23419403 2 15759013914360270623
23552423 10 17403176392329933911
241688 4 18338516446990491274
25 1 17475795351525667860
2748010 2 18411979191224375535
3250762 1 18052260596227862839
5084963 1 18341616997177877522
6333449 129 18265050232549709917
7364860 26 17546729712878630833
81228 2 18260830388516173897

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.27
2.8
0.88
1.46
1.94
0.01
-1.81
0.66
-1.25
-0.54
0.01
0.14
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
501.106

> <PUBCHEM_SHAPE_VOLUME>
153

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006416: MENTHYL FORMATE

Structure for CHEM006416: MENTHYL FORMATE