ContaminantDB: Showing structure for CHEM064969: 4-Chloro-2H-1-benzothiopyran-3-carboxaldehyde

84181
  -OEChem-09222621083D

20 21  0     0  0  0  0  0  0999 V2000
   -1.0268    2.5280   -0.5335 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564   -2.1737   -0.5109 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600   -0.3865    0.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968    0.4430   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650   -0.9046   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204   -1.4582    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313   -0.0076    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275    0.8694   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    1.3660    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134   -1.2921   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634    0.9715    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086   -0.3550    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    0.3997    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198   -1.5711    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952   -2.0723    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    2.4144    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018   -2.3281   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357    1.7052    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499   -0.6610    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634    1.4511   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
84181

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.14
10 -0.15
11 -0.15
12 -0.15
13 0.5
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.33
20 0.06
3 -0.57
4 0.03
5 0.1
6 0.37
7 -0.12
8 0.11
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
6 2 4 5 6 7 8 rings
6 4 5 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
000148D500000002

> <PUBCHEM_MMFF94_ENERGY>
35.5678

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.24

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410577305483008785
10608611 8 18410569561372527240
10967382 1 18411136960890513486
11132069 177 18272080617298129434
11206711 2 18265620870436374309
11471102 20 18412822465192826021
12032990 46 18335709355487650915
12251169 10 18410851088262891858
12382932 28 18339080509361359338
12524768 44 18410291440733184535
13140716 1 18267015244823155170
13380535 76 18413107281422445494
13897977 150 18340764944016354737
14251717 144 18342734122434840463
14325111 11 18412825789428973761
15219456 202 18338511941638466797
15775835 57 18271809059548487782
16945 1 18409163299143615718
17844478 74 18334018267727899057
18186145 218 18201163156788824809
193761 8 17834114139244415167
20201158 50 18411983537604762946
20510252 161 18343017744621243560
20528008 55 18413385462222063025
20588541 1 18412266150763410394
20645476 183 17750815413323734790
20645477 70 18342171112573592231
20871998 184 18270405017507166127
21501502 16 18192995907013399800
22721475 48 18410862040165888760
2334 1 18122906700819158190
23402539 116 18339911675980675615
23402655 69 18272082778088692165
23419403 2 15970673179798579607
23463225 33 18408604781306228566
2748010 2 18267590280487694398
5084963 1 18131065987661783090
5255222 1 18270669969939692392
528886 8 18412821417041574722
53812653 166 18271803574959621128
69090 78 18343014527912109175
8809292 202 18333455352245213578

> <PUBCHEM_SHAPE_MULTIPOLES>
267.38
5.24
2.26
0.71
1.05
0.28
0.03
0.03
-0.63
0.2
0.38
0.01
-0.01
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.934

> <PUBCHEM_SHAPE_VOLUME>
153.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM064969: 4-Chloro-2H-1-benzothiopyran-3-carboxaldehyde

Structure for CHEM064969: 4-Chloro-2H-1-benzothiopyran-3-carboxaldehyde