ContaminantDB: Showing structure for CHEM043130: Ethyl 3-difluoromethyl-1-methyl-4-pyrazole carboxylate

11644126
  -OEChem-10101914553D

24 24  0     0  0  0  0  0  0999 V2000
    1.3435   -2.3529   -1.0875 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426   -2.3511    1.0897 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057    0.4404   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   -1.6718   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454    1.8142    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    0.6789    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211    0.2497   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -0.2735   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964    1.6120   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342   -1.6903    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389   -0.4298   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232   -0.1199    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372    1.0042    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027    2.4376   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211   -1.8146    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385    3.1520    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    3.1514   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    3.8945   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -0.7392   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528   -0.7396    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5574    0.6107    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035    1.6426    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049    1.6431   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11644126

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
35
21
23
24
29
13
26
4
20
12
3
37
5
39
10
17
30
15
27
8
18
2
11
19
6
25
36
7
31
22
33
38
34
16
32
9
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.34
10 0.86
11 0.81
12 0.26
13 0.28
15 0.15
2 -0.34
3 -0.43
4 -0.57
5 0.31
6 -0.71
7 -0.09
8 0.11
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 acceptor
1 6 acceptor
5 5 6 7 8 9 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>
00B1ACDE00000001

> <PUBCHEM_MMFF94_ENERGY>
10.7093

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337951306830530764
10465860 228 18412550898901300825
10608611 8 18335701667739024461
10980938 120 18412262852582130297
11471102 20 18410290289956418349
12346645 6 18342454833300967389
13380535 21 18336558225724673923
13380535 76 18265328585211576075
13380536 305 18410860923622273279
14648413 74 18409171034337446523
14817 1 8929297228431960682
15442244 35 18196656181612896721
161256 15 18335138631284825260
16945 1 18410573980977978532
20645477 70 18412260610973159991
20671657 1 18411422821187212493
20711985 344 17402345771377186054
20871998 22 18053382098156785518
21040471 1 17906171012028810020
21501502 16 18339634659322761175
21524375 3 18122337149474739560
2334 1 17978792633698241440
25 1 18337675320621752644
2748010 2 18121790683711165516
3071541 12 18411705391254119364
7364860 26 18342176661148942900
81228 2 17403732246939087240
81539 233 18334856168576406349

> <PUBCHEM_SHAPE_MULTIPOLES>
251.87
5.35
2.88
0.7
7.77
0.23
0
2.34
0
-2.88
0
-0.14
-0.28
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
516.114

> <PUBCHEM_SHAPE_VOLUME>
147.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043130: Ethyl 3-difluoromethyl-1-methyl-4-pyrazole carboxylate

Structure for CHEM043130: Ethyl 3-difluoromethyl-1-methyl-4-pyrazole carboxylate