ContaminantDB: Showing structure for CHEM064680: Pyrimidine, 4,6-dichloro-2-methyl-5-nitro-

83192
  -OEChem-09222616313D

15 15  0     0  0  0  0  0  0999 V2000
   -0.5766    2.7300    0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767   -2.7298   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149    1.0976   -0.0005 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6148   -1.0977    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    1.2048   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968   -1.2049    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -0.0001    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5868    0.0001    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -0.0001    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481    1.1679   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482   -1.1679    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793   -0.9040   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    0.8661   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    0.0390    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
83192

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.18
10 0.49
11 0.49
12 0.14
2 -0.18
3 -0.52
4 -0.52
5 -0.62
6 -0.62
7 0.91
8 0.13
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
3 5 6 9 cation
6 5 6 8 9 10 11 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>
000144F800000001

> <PUBCHEM_MMFF94_ENERGY>
42.9635

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.527

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18411145770106126222
12423570 1 17703218499749669198
13380535 76 17977093566042091661
14325111 11 18410573981167720192
14614273 12 18044934567373851476
16945 1 18410855464723789958
193761 8 17689997834376868006
20588541 1 18342744026597776382
20871998 184 18200879607385459294
21040471 1 18410856594178986434
2334 1 18410855503257286753
23402539 116 18271514377347103054
23402655 69 18196354945887426453
23552423 10 17760653568216516286
23559900 14 18342744018846397692
241688 4 18194115441810209136
2748010 2 18410856564093012525
5084963 1 18130507521548762787
528886 8 18411131407624445937
54173680 148 18337392772225237658
66348 1 18410573972387888105

> <PUBCHEM_SHAPE_MULTIPOLES>
224.01
3.76
2.69
0.59
1.69
0
0
0
0
-1.12
0
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
453.061

> <PUBCHEM_SHAPE_VOLUME>
133.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM064680: Pyrimidine, 4,6-dichloro-2-methyl-5-nitro-

Structure for CHEM064680: Pyrimidine, 4,6-dichloro-2-methyl-5-nitro-