ContaminantDB: Showing structure for CHEM025557: 5-(Methylthio)-pentanonitrile

93320
  -OEChem-10012102283D

19 18  0     0  0  0  0  0  0999 V2000
    3.3146   -0.6262    0.0267 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006    0.6477    0.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -0.6056   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457    0.1920   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    0.3268    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -0.7322   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767    0.7577   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124    0.0399    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978   -1.2595   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -1.2502    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769    0.8260   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777    0.8668    0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376    0.9701    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598    0.9633   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484   -1.3884   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238   -1.3777    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988    0.3701    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3360    1.3942    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    1.3487   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  3  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 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
93320

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
2 -0.56
5 0.23
6 0.2
7 0.23
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
5 1 3 4 5 6 hydrophobe

> <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>
00016C8800000001

> <PUBCHEM_MMFF94_ENERGY>
4.8438

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18413108363911998410
12932764 1 15430305983888610339
14123238 8 18113619005808458599
14325111 11 18410855481808973446
17834076 25 18060421313294376200
18342897 14 18408040719267747816
190213 19 16443064984607699358
20211469 26 10807937067530796630
20645477 70 18130510726006394286
20719005 15 18410575093511612779
21293036 1 13183018518705410610
22485316 2 18410571790676656290

> <PUBCHEM_SHAPE_MULTIPOLES>
163.5
8.71
0.92
0.62
0.46
0.04
0
-2.04
-0.07
0.26
0
0.08
0.01
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
276.714

> <PUBCHEM_SHAPE_VOLUME>
110.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM025557: 5-(Methylthio)-pentanonitrile

Structure for CHEM025557: 5-(Methylthio)-pentanonitrile