ContaminantDB: Showing structure for CHEM015683: 1,3-Benzenedicarbonyl dichloride

7451
  -OEChem-10091910573D

16 16  0     0  0  0  0  0  0999 V2000
   -4.0224    0.2063    0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0223    0.2065   -0.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468   -1.8946   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471   -1.8946    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081    0.0807    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -0.6169    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    1.4756    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.4754   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1730    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679   -0.6459   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   -0.6460    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.7042    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204    2.0628    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.2592    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7451

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
8
1
9
5
10
2
6
4
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.21
10 -0.15
11 0.69
12 0.69
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.21
3 -0.57
4 -0.57
5 0.09
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 5 6 7 8 9 10 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>
00001D1B00000003

> <PUBCHEM_MMFF94_ENERGY>
34.5589

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408884036122502953
11132069 177 18411978083354798368
12032990 46 18410580586516315011
12251169 10 18343309184211646419
14128692 85 18410578426253312220
14252887 29 18202015329782241806
16945 1 18410573985151710981
17990270 104 18192710261797420707
20201158 50 18408321103011528962
20281407 28 18412266137968211882
20645477 70 17975966876526398615
20711985 365 18121215385631731670
20871998 184 18129941161386053388
20871998 22 18342749489516621694
21501502 16 18196093248828392232
22213442 358 18339360871999581846
23402539 116 18341038653655355678
23463225 33 18410858737219896223
23552423 10 18263365965630372021
23557571 272 18201165339112428300
23559900 14 18339635621790846946
2748010 2 18121497126838444373
3071541 12 18194686096877683941
3071541 158 18187644742840475389
3312278 4 18409169925988074643
34934 24 18410847763546897290
7364860 26 18197779010154035408
81228 2 18192441783186396288
8809292 202 18188212108035899739

> <PUBCHEM_SHAPE_MULTIPOLES>
238.96
5.94
1.94
0.61
0
0.24
0
-1.54
0
0
0
0
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
482.822

> <PUBCHEM_SHAPE_VOLUME>
137.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015683: 1,3-Benzenedicarbonyl dichloride

Structure for CHEM015683: 1,3-Benzenedicarbonyl dichloride