ContaminantDB: Showing structure for CHEM045406: S,S-dimethyl cyanoimidodithiocarbonate

66289
  -OEChem-10101916233D

14 13  0     0  0  0  0  0  0999 V2000
   -2.2016    0.4154   -0.2489 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748    1.5225   -0.7753 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263   -0.9760    0.0908 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168   -1.1897    0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647    0.1231   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -1.1961    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    2.3837    0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617   -1.0829    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8477   -1.1951    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483   -1.3983    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569   -1.9905   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734    1.7389    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115    2.6858    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454    3.2786    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  3  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66289

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.37
2 -0.37
3 -0.56
4 -0.56
5 0.73
6 0.23
7 0.23
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
000102F100000002

> <PUBCHEM_MMFF94_ENERGY>
14.181

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.391

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337096891637734706
14128692 85 18187940464165262247
18342897 69 17975410218415203418
20653091 64 18334867146565425969
20711978 78 18268984448620846493
21040471 1 17472143246196892493
23552449 1 18122620561607995972
23552449 11 18341053012000031839
29004967 10 18341048514911024359

> <PUBCHEM_SHAPE_MULTIPOLES>
162.37
3.37
2.25
0.82
1.72
0.86
0.01
-1.59
-0.28
-1.3
-0.36
-0.06
0.34
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
274.875

> <PUBCHEM_SHAPE_VOLUME>
110.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045406: S,S-dimethyl cyanoimidodithiocarbonate

Structure for CHEM045406: S,S-dimethyl cyanoimidodithiocarbonate