ContaminantDB: Showing structure for CHEM005140: CIS- AND TRANS-L-MERCAPTO-P-MENTHAN-3-ONE

23341028
  -OEChem-09042104223D

30 30  0     1  0  0  0  0  0999 V2000
    2.8762    0.3531   -1.1012 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656    2.3566   -0.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123    0.0281   -0.6680 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8451   -0.2560    0.3032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1022   -1.1034   -1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009   -1.4650   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429    0.8811    0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9912   -0.4195    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    1.1951   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093   -0.6860    1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116   -1.6162   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099    0.7320    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761    0.3872   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724   -0.7779   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589   -2.0022   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333   -1.9300    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -2.2400   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186    1.7969    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771    0.6105    1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517   -0.7295    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784   -1.4899    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262    0.1501    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.0624    2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474   -1.4381   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -2.5323   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366   -1.8192    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4412    1.1427   -0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    1.5445    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    0.3909    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821    1.3470   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23341028

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
24
1
21
10
17
22
9
7
14
19
5
23
20
16
18
2
4
15
8
6
11
12
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.41
2 -0.57
3 0.06
30 0.18
4 0.23
7 0.06
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
016427E400000003

> <PUBCHEM_MMFF94_ENERGY>
27.4772

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342736338342572427
11132069 177 18342739598196246514
12138202 97 17898838068208737693
12382932 28 18341611482212899419
12423570 1 18266743484803978920
13380536 127 18042412343818897604
14993402 34 18340493386140307879
15852999 172 17619035379758742964
16945 1 18339077077624571269
20645464 45 17131818868415131010
20653085 51 11887392581203908786
20653091 64 18191873537722480001
20715346 28 17131835382221505683
21922407 69 17531534157287639200
23552423 10 18042687208709200842
2748010 2 18270107041176303493
369184 2 16877661227641323991
5084963 1 17488197056686808351
528862 383 17975690902769317101
528886 8 18341907289421532646

> <PUBCHEM_SHAPE_MULTIPOLES>
244.93
4.36
1.75
1.2
0.42
0.4
-0.08
-0.75
-0.79
0.59
0.2
-0.69
-0.08
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.954

> <PUBCHEM_SHAPE_VOLUME>
151.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005140: CIS- AND TRANS-L-MERCAPTO-P-MENTHAN-3-ONE

Structure for CHEM005140: CIS- AND TRANS-L-MERCAPTO-P-MENTHAN-3-ONE