ContaminantDB: Showing structure for CHEM045180: 2,4-dihydro-5-methyl-3H-pyrazol-3-one

7920
  -OEChem-10101916113D

13 13  0     0  0  0  0  0  0999 V2000
   -2.3934    0.4622    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -1.1282    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -1.1537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388    1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898    0.0846   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    0.1454   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135    0.5182    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    1.6801    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    1.6807   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -0.3503   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086    1.1185    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080    1.1234   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   -2.0055    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7920

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
13 0.37
2 -0.37
3 -0.51
4 0.12
5 0.33
6 0.57
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 acceptor
5 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00001EF000000001

> <PUBCHEM_MMFF94_ENERGY>
12.6012

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18409451409786828452
20096714 4 18410856576888295504
21040471 1 18410856564003367616
23552423 10 18260832635285119014
29004967 10 17967542246044375737
5460574 1 9223234043877045793

> <PUBCHEM_SHAPE_MULTIPOLES>
128.23
2.78
1.14
0.58
0.35
0.17
0
-0.61
0
-0.02
0
0.04
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
257.376

> <PUBCHEM_SHAPE_VOLUME>
77.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045180: 2,4-dihydro-5-methyl-3H-pyrazol-3-one

Structure for CHEM045180: 2,4-dihydro-5-methyl-3H-pyrazol-3-one