ContaminantDB: Showing structure for CHEM007644: 5,6,7,8-TETRAHYDROQUINOXALINE

77028
  -OEChem-09292103123D

20 21  0     0  0  0  0  0  0999 V2000
    1.2094    1.4086   -0.0451 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096   -1.4086    0.0451 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.6954    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221   -0.6953   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    0.7058   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060   -0.7058    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149    1.3915   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149   -1.3916    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226    0.6946   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226   -0.6947    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845    0.6193    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944    1.2625   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853   -0.6192   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946   -1.2623    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    2.4203   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932   -2.4203    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326    2.4774   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326   -2.4774    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631    1.2369   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630   -1.2370    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  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  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
77028

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.87
10 -0.15
15 0.4
16 0.4
17 0.15
18 0.15
19 0.15
2 -0.87
20 0.15
3 0.37
4 0.37
5 0.1
6 0.1
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 cation
1 2 donor
6 1 2 3 4 5 6 rings
6 5 6 7 8 9 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>
00012CE400000001

> <PUBCHEM_MMFF94_ENERGY>
39.2478

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.481

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337101371246218611
12524768 44 18340772537524029799
12897270 3 18410573989462275303
14325111 11 18411136939400106097
16945 1 18409730659796243975
19973954 147 18411140242245657544
20201158 50 18412260623156500110
21040471 1 18409449146154382100
23402655 69 18268131082165390717
23552423 10 18261114105465540062
241688 4 18335703797425527576
2748010 2 18410574006647393287
29004967 10 18408889567718568354
369184 2 16630524042100168505
5084963 1 18343302573840298401
528886 8 18411414007798140139
66348 1 18266459797813537743

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.61
1.63
0.62
0.39
0
0
0
0
-0.07
0
0.03
0
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
417.274

> <PUBCHEM_SHAPE_VOLUME>
107.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007644: 5,6,7,8-TETRAHYDROQUINOXALINE

Structure for CHEM007644: 5,6,7,8-TETRAHYDROQUINOXALINE