ContaminantDB: Showing structure for CHEM043768: 6-Chlor-3-phenyl-pyridazin-4-ol (Pyridate-Metabolit)

92316
  -OEChem-10101915173D

21 22  0     0  0  0  0  0  0999 V2000
    4.7207    0.4834   -0.1896 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5006   -2.1385    0.5149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    1.3287   -0.1423 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719    1.3029   -0.1509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710    0.1613   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091    0.1896    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   -0.9762   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    1.2735    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820   -1.1069    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337   -1.0018   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916    1.2479    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501   -1.0509    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601    0.1101   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    0.1769   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -1.8410   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3992    2.1684    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441   -1.9502    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544   -1.8822   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8573    2.1134    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0457    0.0913   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641    2.1817   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4 14  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92316

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.14
10 -0.15
11 -0.15
12 -0.14
13 -0.15
14 0.24
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.4
3 -0.49
4 -0.46
5 0.09
6 0.36
7 -0.15
8 -0.15
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 donor
6 3 4 6 9 12 14 rings
6 5 7 8 10 11 13 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>
3

> <PUBCHEM_CONFORMER_ID>
0001689C00000001

> <PUBCHEM_MMFF94_ENERGY>
40.5074

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17676206870604390668
10980938 120 18336548205265279122
11132069 177 18412258432923509312
11401426 45 18411695504703426220
11471102 20 18335697213245716623
11806522 49 18410852208938334055
12346645 44 18410011018107941946
13221675 6 18412263921823200255
13380535 76 18408042918048520802
14144814 61 18411981330244559537
14251717 144 18335417958772470110
14325111 11 18411981360035082376
14993402 34 18261112997785970964
15196674 1 18410573955097333526
15442244 35 18052257297581904395
15536298 74 18271807878675340910
15775835 57 18411422795269670069
16945 1 18337384946688770535
18186145 218 18408885127001985196
18522853 276 18342174474899858536
19422 9 18343021051629750231
200 152 18343010108675228173
20279233 1 15791732988195414233
20645477 70 18265045852005029423
21267235 1 18340495533835082055
23402539 116 18342451561000072652
23402655 69 18411413969465499781
23463225 33 18409728422065580758
23559900 14 18201719583557446072
2748010 2 17402331967214750362
3312278 4 18412262848413685715
366044 4 18334858342267642962
4990 188 18059867142792133060
5104073 3 18411419475265219459
528886 8 18408881841230651938
57096353 35 18340483464918724655
7364860 26 18199469857321759094

> <PUBCHEM_SHAPE_MULTIPOLES>
274.15
7.46
1.63
0.68
2.5
0.28
0
-1.28
0.54
-0.14
-0.15
-0.09
0.05
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
583.593

> <PUBCHEM_SHAPE_VOLUME>
152.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043768: 6-Chlor-3-phenyl-pyridazin-4-ol (Pyridate-Metabolit)

Structure for CHEM043768: 6-Chlor-3-phenyl-pyridazin-4-ol (Pyridate-Metabolit)