ContaminantDB: Showing structure for CHEM027417: 4-Methylpyrrolo[1,2-a]pyrazine

583433
  -OEChem-09042105143D

18 19  0     0  0  0  0  0  0999 V2000
   -0.2410   -0.4974    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591    1.5510    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -0.8207   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -1.2840    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036    0.8839   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709   -0.4538   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887    1.8433    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478   -2.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    0.2069   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019   -2.3637    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040    1.7830   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012   -0.7807   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832    2.9022    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -2.7710   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -2.7705    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -2.3550   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665    0.0130   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  2  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
583433

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.33
10 0.02
11 0.15
12 0.15
13 0.15
14 0.06
18 0.15
2 -0.62
3 -0.24
4 -0.17
5 -0.3
6 -0.15
7 -0.15
8 0.47
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 2 acceptor
5 1 3 5 6 7 rings
6 1 2 3 4 8 10 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>
1

> <PUBCHEM_CONFORMER_ID>
0008E70900000001

> <PUBCHEM_MMFF94_ENERGY>
19.6891

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.396

> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18269837501908420647
12897270 3 18337953514322239149
16945 1 18410856589857619397
18185500 45 18412262817837198606
193761 8 18194683666110407940
21040471 1 17834396000789521792
23552423 10 18335707130351635279
241688 4 17977947886634720840
2748010 2 18194398883786989141
29004967 10 18407763642094643513
5084963 1 17914061046981206608
66348 1 18411420570471342470

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
2.95
2.12
0.6
0.66
0.1
0
0.52
0
-0.85
0
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
425.517

> <PUBCHEM_SHAPE_VOLUME>
107.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027417: 4-Methylpyrrolo[1,2-a]pyrazine

Structure for CHEM027417: 4-Methylpyrrolo[1,2-a]pyrazine