ContaminantDB: Showing structure for CHEM004597: 2-ACETYL-3-ETHYLPYRAZINE

61918
  -OEChem-09042102043D

21 21  0     0  0  0  0  0  0999 V2000
   -1.8499   -1.6034    0.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    0.3696   -0.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533    1.6292    0.1031 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184   -1.8147   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969   -0.3304   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320    0.2883    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -2.2765   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -0.4565    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274    1.7104    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0468    0.1550   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985    2.3292    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   -2.2664    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -2.1969   -0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749   -1.8928   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -3.3702   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -1.9599    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525    2.2735    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009    0.9101   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366    0.6065    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -0.6301   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018    3.4067    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  6  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61918

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.06
11 0.16
17 0.15
2 -0.62
21 0.15
3 -0.62
4 0.14
5 0.17
6 0.4
8 0.42
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 7 hydrophobe
6 2 3 5 6 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0000F1DE00000002

> <PUBCHEM_MMFF94_ENERGY>
29.0021

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18195243540703455413
12423570 1 14224273957434385789
13380535 76 18191294082394577267
16945 1 18410578409041826961
17990270 104 18409163346261882867
193761 8 18267305318240385744
20201158 50 18408315597063818103
20645477 70 18339350955680335679
20871998 184 17624970534919868710
21040471 1 17690561205284894904
23552423 10 18335991903842071796
23559900 14 16470643721969205774
241688 4 18050847710805966176
2748010 2 18265616665689752062
5084963 1 17626112210288685273
66348 1 18411704270225197230
81228 2 17762907562990754410

> <PUBCHEM_SHAPE_MULTIPOLES>
210.54
3.3
2.66
0.65
1.34
0.55
0.01
-1.47
0.41
-1.34
-0.12
0.1
-0.05
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.028

> <PUBCHEM_SHAPE_VOLUME>
121.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004597: 2-ACETYL-3-ETHYLPYRAZINE

Structure for CHEM004597: 2-ACETYL-3-ETHYLPYRAZINE