Showing structure for FDB015753 ((2-Furanylmethyl) methyl disulfide)

62131
  -OEChem-09042107553D

17 17  0     0  0  0  0  0  0999 V2000
    1.8047   -1.3595   -0.2187 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    0.5303   -0.9479 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546    0.7720    0.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036   -0.4339    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122   -1.0431    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300   -0.8690   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930    0.1567   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602    1.1325    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633    1.1140    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -0.4042    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -1.9971    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699   -1.7994   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3257    0.1816   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    2.0913    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    1.1442    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524    2.1273   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    0.4721    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62131

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.23
12 0.15
13 0.15
14 0.15
2 -0.23
3 -0.28
4 -0.04
5 0.41
6 -0.15
7 -0.15
8 -0.01
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0000F2B300000001

> <PUBCHEM_MMFF94_ENERGY>
-1.7451

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 14852474059376480539
12897270 3 17846499261684551596
14390081 3 18409731759434569804
15310529 11 17989205936441690431
15775835 57 18409732854751658540
18342897 137 8862676637488182627
20645464 45 16153709812445326376
20653085 51 18197510531821676273
20711983 138 11531298092849843748
20711985 344 13901084188324099042
21028194 46 18187087303624921854
230 275 17894916204805909532
23552423 10 18127968603388104967
305870 269 17894904092987754290
369184 2 14057004961511618517
5084963 1 16733566917396544067

> <PUBCHEM_SHAPE_MULTIPOLES>
187.05
4.59
1.46
1.04
2.13
0.13
0.02
-1.89
0.62
0.52
-0.09
0
0.03
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
347.685

> <PUBCHEM_SHAPE_VOLUME>
121.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI