T3DB: Showing structure for T3D4861: 1,2-Benzisothiazol-3(2H)-one

17520
  -OEChem-09042106103D

15 16  0     0  0  0  0  0  0999 V2000
   -1.1382   -2.0255    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770    1.6338   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085   -0.6999    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    0.4056   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -0.9308   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140    0.5509   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718    1.4429    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965   -1.2624   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282    1.1141    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376   -0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593    2.4814    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241   -2.2970   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136   -0.8351    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752    1.9032    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982   -0.4660    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17520

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.09
10 -0.15
11 0.15
12 0.15
13 0.37
14 0.15
15 0.15
2 -0.57
3 -0.44
4 0.09
5 0.1
6 0.54
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
5 1 3 4 5 6 rings
6 4 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0000447000000001

> <PUBCHEM_MMFF94_ENERGY>
21.8404

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.361

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12424962902736958846
12897270 3 18266739279951887902
16945 1 18338516459917506406
18185500 45 18409727339913287146
19973954 147 18338238266337955956
21040471 1 18410856546944850212
23402655 69 18196637520259765773
23552423 10 18189054359838959350
23559900 14 18270974453963394190
241688 4 17835519697256718659
2748010 2 18338518530012569990
5084963 1 18201159944031922778
528886 8 18267017263130723424
66348 1 18410291406389283430

> <PUBCHEM_SHAPE_MULTIPOLES>
198.79
3.24
1.98
0.61
0.34
0.18
0
-0.25
0
-0.58
0
0.03
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
421.874

> <PUBCHEM_SHAPE_VOLUME>
113.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D4861: 1,2-Benzisothiazol-3(2H)-one

Structure for T3D4861: 1,2-Benzisothiazol-3(2H)-one