ContaminantDB: Showing structure for CHEM045283: 3,5-dichloronitrobenzene

12064
  -OEChem-10101916163D

14 14  0     0  0  0  0  0  0999 V2000
    2.1523    2.6989   -0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1534   -2.6984   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279   -1.0978   -0.0008 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8279    1.0975    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199   -0.0002   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7999   -0.0003    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023   -1.2080    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027    1.2078    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    1.2082    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -1.2079    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900    0.0002    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258   -2.1616   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265    2.1613    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779    0.0004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  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 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
12064

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.18
11 -0.15
12 0.15
13 0.15
14 0.15
2 -0.18
3 -0.52
4 -0.52
5 0.91
6 0.13
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 3 anion
1 4 acceptor
6 6 7 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>
1

> <PUBCHEM_CONFORMER_ID>
00002F2000000001

> <PUBCHEM_MMFF94_ENERGY>
27.0342

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.379

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338799034637901684
12423570 1 9180729664731377184
13380535 76 18120650494484961434
14325111 11 18266458895997382881
14648413 74 18408604738578277257
16945 1 18410573989562462980
17990270 104 18409727335465488555
19021347 4 17977946018645700216
19973954 147 18410575067831564265
20645477 70 18409721885885518431
20871998 184 16829543635778310356
20871998 22 18053948355345917990
21040471 1 17978229683976889728
21524375 3 18055071231627179316
23552423 10 18410858771685136135
241688 4 17906172854469202856
2748010 2 18048605008044197966
7364860 26 18413107264548024704
81228 2 17475238998747280954

> <PUBCHEM_SHAPE_MULTIPOLES>
213.39
3.75
2.86
0.6
2.76
0
0
0
0
-2.7
0
-0.09
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.252

> <PUBCHEM_SHAPE_VOLUME>
127.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045283: 3,5-dichloronitrobenzene

Structure for CHEM045283: 3,5-dichloronitrobenzene