ContaminantDB: Showing structure for CHEM000912: (2E)-2-(Nitromethylidene)-1,3-thiazinane

6524654
  -OEChem-10091903293D

18 18  0     0  0  0  0  0  0999 V2000
    0.1727    1.2581    0.0287 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658    0.3228   -1.0829 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6412    0.3292    1.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -1.3394   -0.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -0.0642    0.0147 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8071    0.4464    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -0.9409   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    1.5021   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663   -0.5025   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808   -1.0116    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305    0.4506    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637    0.6995    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113   -0.9608   -1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930   -1.6715    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    2.4970    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153    1.4937   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -2.3363   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094   -2.0386   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
 10 18  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
6524654

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.33
10 0.05
17 0.4
18 0.15
2 -0.52
3 -0.52
4 -0.87
5 0.84
7 0.37
8 0.23
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 cation
1 4 donor
6 1 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00638EEE00000001

> <PUBCHEM_MMFF94_ENERGY>
33.3898

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.525

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16877670084169914891
124424 183 17531791485878986530
12932764 1 17822012012199633258
14325111 11 18338516442658457480
14390081 3 17988643033780226224
15775835 57 17918000489706269720
16945 1 18409730642816815406
17844478 74 17894925026600384521
20201158 50 18335413552341707230
21040471 1 18123189267081337996
23235685 24 18338231669669239336
23402655 69 18340189831280229605
23552423 10 18335139846987293238
2748010 2 18266464402414215462
29004967 10 18187087247563532818
3248919 1 18131348617905821806
5084963 1 18263358268927534795
63268167 104 18412261752801444840

> <PUBCHEM_SHAPE_MULTIPOLES>
187.94
4.33
1.46
0.81
0.83
0.11
-0.02
0.26
-0.12
-0.7
0.07
0.4
0.1
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
360.747

> <PUBCHEM_SHAPE_VOLUME>
113.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM000912: (2E)-2-(Nitromethylidene)-1,3-thiazinane

Structure for CHEM000912: (2E)-2-(Nitromethylidene)-1,3-thiazinane