Showing structure for FDB010990 (2-Methylbenzothiazole)

8446
  -OEChem-09042105043D

17 18  0     0  0  0  0  0  0999 V2000
   -1.3449    1.4880   -0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -1.0885   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205    0.7652   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -0.6261   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806    1.3845    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468   -1.4234   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.5726    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045   -0.8134    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272   -0.1900    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766    2.4660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700   -2.5070   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026    1.0319    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000   -1.4288    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601    0.2787    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9606    0.2790   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262   -1.2433    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  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8446

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.08
10 0.18
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.57
3 0.04
4 0.23
5 0.2
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 1 2 3 4 5 rings
6 3 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000020FE00000001

> <PUBCHEM_MMFF94_ENERGY>
16.9236

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.294

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18336267825468455501
11471102 20 18410288108260634101
12032990 46 18410301293457025635
12897270 3 18410012147620972333
12932764 1 17418365896348649289
14325111 11 18410855451717848097
16945 1 18410575093311068260
17844478 74 18041005037844699073
193761 8 17617940227401290662
19973954 147 18338800004989494885
20201158 50 18408603656156873731
20645477 70 18411694353879466839
20871998 22 18054793884219847126
21040471 1 18194682802964100932
23235685 24 18336260244898637332
23402655 69 18341038645798813245
23552423 10 18261678077710861550
2748010 2 18194962933283745284
29004967 10 18333736822747193000
5084963 1 18343019964992319040
528886 8 18339357569143403050

> <PUBCHEM_SHAPE_MULTIPOLES>
204.66
4.33
1.57
0.62
1.84
0.19
0
-0.35
0
-0.31
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
430.359

> <PUBCHEM_SHAPE_VOLUME>
117.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI