ContaminantDB: Showing structure for CHEM044384: 2-hydroxy-4-(methylthio)butyronitrile

87302
  -OEChem-10101915443D

17 16  0     1  0  0  0  0  0999 V2000
    2.7418   -0.8381    0.3672 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690    1.6179    0.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614   -0.8263    0.0590 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   -0.4544    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692    0.2044   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682    0.3897   -0.3605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4492   -0.2895   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108    0.1964   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491   -0.6238    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225   -1.4393   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407    1.1777    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672    0.3570   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    0.6324   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574   -0.2808    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705    1.1784    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757    0.3138   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    1.4107    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87302

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.46
17 0.4
2 -0.68
3 -0.56
5 0.23
6 0.48
7 0.36
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 2 donor
1 3 acceptor
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001550600000001

> <PUBCHEM_MMFF94_ENERGY>
8.8103

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18201146715680285739
11062470 55 14201394988934814150
12932764 1 16916489386008069822
14325111 11 18336263449239535318
14390081 3 18412822465609687288
15310529 11 18130503042172270606
18342897 69 18412537708703111986
21293036 1 17095241432099696094
3248919 1 18197203768388866998
5460574 1 10231752297283764614

> <PUBCHEM_SHAPE_MULTIPOLES>
157.64
6.45
1.09
0.67
2.64
0.23
0
-1.05
-0.18
-0.28
0.14
0.09
0.01
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
271.463

> <PUBCHEM_SHAPE_VOLUME>
105.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044384: 2-hydroxy-4-(methylthio)butyronitrile

Structure for CHEM044384: 2-hydroxy-4-(methylthio)butyronitrile