ContaminantDB: Showing structure for CHEM044260: 4-chlorophthalic anhydride

67044
  -OEChem-10101915383D

15 16  0     0  0  0  0  0  0999 V2000
    3.8922   -0.5097    0.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008   -0.4331    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067   -2.5713    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017    1.8758    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737   -0.5907   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    0.7406   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -1.0215   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605    1.7314   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962   -1.3626   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427    0.8566    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -0.0413   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977    1.3258   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -2.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2985    2.7831    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777    2.0838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67044

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
10 0.63
11 0.18
12 -0.15
13 0.15
14 0.15
15 0.15
2 -0.3
3 -0.57
4 -0.57
5 0.09
6 0.09
7 -0.15
8 -0.15
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000105E400000001

> <PUBCHEM_MMFF94_ENERGY>
26.9146

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.395

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 7832580348485978371
12716758 59 18412258441402589792
13024252 1 15357700768635430121
13380535 76 18341328886033602407
14128692 85 18337396066522617300
14325111 11 18410856564415051616
16945 1 18410855498788148708
193761 8 18194401314749352836
19973954 147 18266178511989643308
20588541 1 18269839722706907196
20645476 183 17824286859214173422
20871998 184 18201159952569480310
21040471 1 18410855430111084357
21501502 16 18338802345941765596
23402539 116 18271794714568755093
23402655 69 18051958244143471333
23463225 33 18335419011651406770
23552423 10 18116714221393171380
23559900 14 18342740664482376622
241688 4 15672101351353084155
2748010 2 18122632656088351511
369184 2 18272650185838241432
5084963 1 18201441431909327130
528886 8 18267016172198617160
53812653 166 18341328877575530184

> <PUBCHEM_SHAPE_MULTIPOLES>
231.22
4.29
2.1
0.6
2.91
0.37
0
0.12
0
-1.09
0
0.07
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
507.408

> <PUBCHEM_SHAPE_VOLUME>
127

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044260: 4-chlorophthalic anhydride

Structure for CHEM044260: 4-chlorophthalic anhydride