ContaminantDB: Showing structure for CHEM004593: 5-ACETYL-2,3-DIHYDRO-1,4-THIAZINE

526853
  -OEChem-09042106303D

18 18  0     0  0  0  0  0  0999 V2000
    2.0384    1.4167    0.0756 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026    1.0679   -0.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -1.1357   -0.2547 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455   -1.2908   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -0.3103    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    0.0728   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081    1.2580    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672    0.0791    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -1.1578    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876   -1.1408   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -2.3165   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375   -0.5131    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953   -0.4133    0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -1.9437   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495    2.1757    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887   -1.6234    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070   -1.8650   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352   -0.8762    0.9232 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  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
526853

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
4
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.33
14 0.4
15 0.15
2 -0.57
3 -0.87
4 0.37
5 0.23
6 0.11
7 -0.05
8 0.49
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 cation
1 3 donor
6 1 3 4 5 6 7 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>
2

> <PUBCHEM_CONFORMER_ID>
00080A0500000001

> <PUBCHEM_MMFF94_ENERGY>
17.3472

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18410285930374676482
12932764 1 17458344104642886553
14325111 11 18338515343205079360
16945 1 18265897960330564072
17990270 104 18410294709398586106
19973954 147 18410014325232954673
20201158 50 18338513045350018775
21040471 1 18197212757739632196
23552423 10 18259988179794116366
2748010 2 18411138047559496036
29004967 10 18341614793532444626
5084963 1 18340770445795640560

> <PUBCHEM_SHAPE_MULTIPOLES>
178.21
3.83
1.62
0.7
0.9
0.05
-0.03
-0.14
-0.37
-0.37
0.09
-0.03
-0.05
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
341.368

> <PUBCHEM_SHAPE_VOLUME>
109.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004593: 5-ACETYL-2,3-DIHYDRO-1,4-THIAZINE

Structure for CHEM004593: 5-ACETYL-2,3-DIHYDRO-1,4-THIAZINE