ContaminantDB: Showing structure for CHEM026059: cis-p-Menth-1-en-3-ol

85567
  -OEChem-10012102463D

29 29  0     1  0  0  0  0  0999 V2000
   -0.3077   -1.8149   -1.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981    0.2321    0.2647 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0370    1.2791   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706    0.1482   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -1.1351    0.1751 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4940    1.4312   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860    0.1226    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079   -1.0319    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890   -0.9194    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497    1.5048    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779    0.1832    0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6374    0.5643    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592   -0.1299   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235    2.2687   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    0.9975   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256   -1.7715    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309    2.0471    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397    1.9764   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -1.9568    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589   -0.7517    1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648   -0.9061    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410   -1.9291    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612    1.9310    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354    1.4090   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262    2.2240   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513    0.8619    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357    0.5476   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117   -0.7971    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037   -1.2729   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  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 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85567

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 0.14
19 0.15
29 0.4
5 0.42
6 0.14
7 -0.28
8 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 4 9 10 hydrophobe
6 2 3 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00014E3F00000001

> <PUBCHEM_MMFF94_ENERGY>
15.2395

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412264999680533017
10857977 72 18260261971063811241
12032990 46 18408611348728182978
12138202 78 17840028442339455262
12251169 10 18333737901105958625
12932764 1 17774999115472710112
13380535 76 18337670807148921741
14325111 11 18410012134873382872
14993402 34 18412538829678747622
15775835 57 18411138021768736056
16945 1 18337675316263260818
193761 8 17615973648060693280
20201158 50 18261391122482390907
20871998 184 18200315557799006415
21028194 46 18343024414562503018
21040471 1 18412262878109159068
23235685 24 18340481188475482328
23402655 69 18196073475195172509
23463225 33 18260828168381695312
23552423 10 18041002855616177889
2748010 2 18267022756473042366
5084963 1 18336550511736596225
528886 8 18338228280475819313
53812653 166 18412258411411990136

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.77
1.69
0.78
0.74
0
-0.07
0.63
0.92
-0.45
-0.23
-0.09
-0.15
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.494

> <PUBCHEM_SHAPE_VOLUME>
132.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026059: cis-p-Menth-1-en-3-ol

Structure for CHEM026059: cis-p-Menth-1-en-3-ol