T3DB: Showing structure for T3D0782: 1,3-Dinitrobenzene

291796
  -OEChem-10171906563D

20 20  0     0  0  0  0  0  0999 V2000
   -2.3765   -2.1858   -0.0013 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3767   -2.1857    0.0029 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5114   -0.3067    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115   -0.3066    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -0.9335   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4264   -0.9335    0.0006 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4186    1.9268    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    1.9270   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.1978   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.1978   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    1.1971    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.1972   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8953   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.8946    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9829   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.9828    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848    2.9383    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    1.4715    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    1.4718   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    2.9385   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  4   1  -1   2  -1   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
291796

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.52
10 0.13
11 0.1
12 0.1
13 -0.15
14 -0.15
15 0.15
16 0.15
17 0.4
18 0.4
19 0.4
2 -0.52
20 0.4
3 -0.52
4 -0.52
5 0.91
6 0.91
7 -0.9
8 -0.9
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 anion
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 7 cation
1 7 donor
1 8 cation
1 8 donor
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000473D400000001

> <PUBCHEM_MMFF94_ENERGY>
75.0919

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.984

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410574010958210663
14128692 85 18410579491521194188
161256 15 18410574023943566740
16945 1 18410856559639900004
17990270 104 18411138004910529226
193761 8 18410856563935133637
19973954 147 18410573985151717476
20201158 50 18408882953469231194
20645477 70 18339920528183170503
20711985 365 18410291385273292493
20871998 184 18201717297658801359
21501502 16 18410859862469997484
2334 1 18410574019522063813
23463225 33 18410576162742120252
23552423 10 18334016111585705764
23559900 14 18125156040529550214
241688 4 18335701611287336368
2748010 2 18410852165899100740
7364860 26 18342457088443926640
8809292 202 18260552272214568211

> <PUBCHEM_SHAPE_MULTIPOLES>
244.71
4.71
2.34
0.56
0
0.01
0
-1.26
0
0
0
0
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
522.378

> <PUBCHEM_SHAPE_VOLUME>
136.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D0782: 1,3-Dinitrobenzene

Structure for T3D0782: 1,3-Dinitrobenzene