ContaminantDB: Showing structure for CHEM020623: Metyridine

66991
  -OEChem-10091915003D

21 21  0     0  0  0  0  0  0999 V2000
    2.3538   -0.5758   -0.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118   -0.7378    0.8872 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    1.1362    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195    0.8265   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429    0.5012    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625    1.1936   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335    0.5743   -0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -1.3079    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447   -0.7002   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588   -0.9101   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    0.7676    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    2.2219    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065    1.3399    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280    1.1793   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103    2.1869   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    1.0837   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552   -2.3019    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519   -1.2022   -0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682   -0.6080   -1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934   -1.9947   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730   -0.4355   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66991

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
5
10
6
8
3
7
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.28
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.62
3 0.14
4 0.28
5 0.17
6 -0.15
7 -0.15
8 0.16
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 2 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000105AF00000001

> <PUBCHEM_MMFF94_ENERGY>
22.406

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18410301284898681534
12696612 119 10663808698585606794
12716758 59 18334286561476254681
12897270 3 18187082875313244606
12932764 1 17749104487173118696
14390081 3 11097849687893568662
15775835 57 13984662568240025590
16945 1 18113886165901868833
20201158 50 18342457015318673990
20645476 183 16660357095471099827
20653085 51 17168151121673774493
20711985 344 18126285242585612304
21028194 46 11025797596019911756
21040471 1 17897415390525565409
23552423 10 18040992989933770361
29004967 10 17845648286692176409
369184 2 10447936061491819725

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
4.67
1.41
0.98
2.94
0.01
0.01
1.58
1.57
0
-0.05
-0.04
-0.01
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
389.703

> <PUBCHEM_SHAPE_VOLUME>
115.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020623: Metyridine

Structure for CHEM020623: Metyridine