ContaminantDB: Showing structure for CHEM019396: 2-sec-Butyl-3-methoxypyrazine

520098
  -OEChem-09042105003D

26 26  0     1  0  0  0  0  0999 V2000
    0.8972    1.7877   -0.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -1.6422   -0.0734 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848   -0.1490    0.1926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553    0.3542   -0.5444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6231    0.1479    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -0.3160   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -0.1274   -1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357    0.7654    1.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    0.4301   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078   -2.2213    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666   -1.4879    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    2.4586   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    1.4374   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243   -0.9207    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    0.6036    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   -1.1979   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965    0.4114   -2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436    0.0427   -2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561    0.6534    2.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532    0.2793    2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242    1.8340    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941   -3.2971    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162   -1.9540    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718    3.5275   -0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672    2.1194   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    2.3246    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520098

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
10
15
12
11
14
13
9
6
3
8
4
5
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
10 0.16
11 0.16
12 0.28
2 -0.62
22 0.15
23 0.15
3 -0.62
4 0.14
6 0.17
9 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 7 hydrophobe
1 8 hydrophobe
6 2 3 6 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0007EFA200000001

> <PUBCHEM_MMFF94_ENERGY>
31.3132

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13220144005543248095
13898156 1 17632571643707460021
14817 1 9770716604848076185
16945 1 18336819814739164054
17357990 137 17416148117034388537
17834069 17 18193582135842364723
19837323 101 17342964820410193381
20379382 53 18189921767102227337
20510252 161 17187284011683106592
21061003 4 18116725010161303426
228727 97 17773308157205575125
2748010 2 18118681256401345870
29004967 10 18117281354397059610
430814 3 17915767390433346729
5084963 1 18200294598379356519
528862 383 18335708268512765569
63268167 104 18340475686485044196
68419 9 17632292384923441485
81228 2 17254543903907522816

> <PUBCHEM_SHAPE_MULTIPOLES>
231.12
3.54
2.25
1.31
0.89
0.41
0.03
0.65
-0.49
-2.08
-0.09
1.42
0.15
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
464.365

> <PUBCHEM_SHAPE_VOLUME>
137.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM019396: 2-sec-Butyl-3-methoxypyrazine

Structure for CHEM019396: 2-sec-Butyl-3-methoxypyrazine