ContaminantDB: Showing structure for CHEM045085: 5-chloro-1,3-dimethyl-1H-pyrazole-4-carbonyl chloride

11745492
  -OEChem-10101916093D

17 17  0     0  0  0  0  0  0999 V2000
    0.9129    2.4829   -0.1796 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -0.0622   -1.1294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832    1.2465    1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572   -0.0501   -0.0599 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123   -1.3448    0.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793   -1.2985    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4228    0.0155    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948    0.8054   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838   -2.5529    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    0.2860   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800    0.4722    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581   -3.3693    0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217   -2.4348    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844   -2.8554   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7583   -0.6286   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    0.8049   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257    0.9238    0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11745492

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.12
10 0.26
11 0.87
2 -0.21
3 -0.57
4 0.31
5 -0.71
6 0.11
7 -0.09
8 -0.03
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 5 acceptor
5 4 5 6 7 8 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>
00B338D400000001

> <PUBCHEM_MMFF94_ENERGY>
19.121

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 17975704097119866942
12423570 1 9753939565110975578
14993402 34 18408881841299282212
161256 15 17692266135502318908
16945 1 18410861000709852690
18185500 45 18125998265755379419
193761 8 17977668941509869648
21040471 1 18410581677685941098
23552423 10 18050567335525687735
23559900 14 18341065090450525068
2748010 2 18265620879084304790
5084963 1 18272926141866561073
528886 8 18338516339600387081
63268167 104 18338227176790465525

> <PUBCHEM_SHAPE_MULTIPOLES>
214.28
3.68
2.35
0.81
0.16
0.32
0.04
-0.68
0.78
0.04
-0.25
-0.49
-0.16
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.22

> <PUBCHEM_SHAPE_VOLUME>
129.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045085: 5-chloro-1,3-dimethyl-1H-pyrazole-4-carbonyl chloride

Structure for CHEM045085: 5-chloro-1,3-dimethyl-1H-pyrazole-4-carbonyl chloride