ContaminantDB: Showing structure for CHEM042575: phenol-hydroxypyrazine

135564758
  -OEChem-10101914363D

22 23  0     0  0  0  0  0  0999 V2000
    4.5985    0.0354   -0.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814    2.0368    0.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042    0.8432    0.1962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979   -1.3635   -0.3533 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -0.1616   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -0.2328   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137    0.7331   -0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843   -0.9901    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8397    1.0117    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068    0.7993   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.9241    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -0.0294   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563   -0.3561   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -1.4020   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560    1.3805   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -1.6896    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164    1.4974   -1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363   -1.5745    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239    1.6212    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8365   -0.4025   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015   -2.3603   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9402   -0.6061    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  2  0  0  0  0
  4 14  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
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135564758

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.53
10 -0.15
11 -0.15
12 0.08
13 -0.04
14 0.02
15 0.15
16 0.15
17 0.15
18 0.15
19 0.37
2 -0.57
20 0.15
21 0.15
22 0.45
3 -0.54
4 -0.62
5 0.09
6 0.36
7 -0.15
8 -0.15
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 donor
1 4 acceptor
6 3 4 6 9 13 14 rings
6 5 7 8 10 11 12 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>
08148DD600000001

> <PUBCHEM_MMFF94_ENERGY>
41.9322

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16877663470046840798
12236239 1 18333449845949141471
13581323 91 18201433670956281086
14144814 61 18334011674815878226
14993402 34 18259702302523621150
15375462 189 18335988653016052643
15442244 35 18120370960954989314
15669948 3 18343576365321288415
15775835 57 18334862688241776929
16945 1 18343027678827331621
17844478 74 15554453989301272681
17862501 102 18334569136418202522
18175812 5 16702016517236785597
18186145 218 17822006540437574518
19026448 4 17632296770491115590
19422 9 18335701607356261794
200 152 18261386776023174471
20279233 1 16558753420613025071
20510252 161 18059860510972575721
20645477 70 17023728040325219995
21267235 1 18335993029218793043
22445834 79 18260545576344437098
23236772 104 18260829284793695675
23402539 116 18131062732182171989
23402655 69 18113331985976267141
23463225 33 18335137553274433534
23557571 272 17775290464579318752
23559900 14 18059573551760224138
3312278 4 18335138721790459259
474 4 17751082625046566212
57096353 35 18262802989664515318
63268167 104 17894909611756913876
77492 1 18261112971557198623
9981440 41 17325210023237341824

> <PUBCHEM_SHAPE_MULTIPOLES>
266.41
6.74
1.45
0.86
1.51
0.2
-0.01
-0.54
-0.26
-0.68
0.15
0.2
0.05
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
578.643

> <PUBCHEM_SHAPE_VOLUME>
142.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042575: phenol-hydroxypyrazine

Structure for CHEM042575: phenol-hydroxypyrazine