ContaminantDB: Showing structure for CHEM020666: 5-Chlorooxindole

152801
  -OEChem-10091915023D

17 18  0     0  0  0  0  0  0999 V2000
   -3.8248   -0.8209   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -0.2917   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    1.0149   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432   -0.6207    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588   -1.3318    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    0.7552    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -0.1733   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397   -1.1328    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    1.6691    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -0.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766    1.1604   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -1.9299    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904   -1.9300   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    1.9476   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -2.2052    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4960    2.7378   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134    1.8553   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
152801

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
10 0.18
11 -0.15
14 0.37
15 0.15
16 0.15
17 0.15
2 -0.57
3 -0.55
4 -0.14
5 0.2
6 0.12
7 0.57
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000254E100000001

> <PUBCHEM_MMFF94_ENERGY>
27.2446

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.388

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342742957135082415
10857977 72 18411971468757048481
11062470 55 12901543550721982199
11206711 2 18335983086400995901
12032990 46 18410299128967568787
12897270 3 18410290298292969901
12932764 1 16988548083488608870
14325111 11 18410856521090747840
16945 1 18410575088963346951
17844478 74 18113905965864588109
193761 8 17834395618632248067
20201158 50 18408041818721437819
20871998 184 18202282472589891831
20871998 22 18271257036060751295
21040471 1 18194684752657843648
21501502 16 18266459793545139170
23402539 116 18341601629573928519
23402655 69 18195509421635551341
23463225 33 18408604742709649110
23552423 10 18188777132426759270
2748010 2 18195528082292083671
369184 2 18410290272533748064
5084963 1 18343302565245141033
528886 8 18411695500007662379
8809292 202 18114749355565690563

> <PUBCHEM_SHAPE_MULTIPOLES>
217.39
5
1.53
0.6
0.17
0.3
0
-1.3
0
0.31
0
0.06
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
465.179

> <PUBCHEM_SHAPE_VOLUME>
123.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020666: 5-Chlorooxindole

Structure for CHEM020666: 5-Chlorooxindole