Livestock Metabolome Database: Showing structure for LMDB00833 (2-Methyl-1(2H)-isoquinolinone)

78343
  -OEChem-10111910563D

21 22  0     0  0  0  0  0  0999 V2000
    1.3791    2.0689   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409   -0.1690    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332    0.4646    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656   -0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999    0.8721    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -1.9000   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700   -1.5010    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403    1.4362    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119   -1.2782   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609    0.1659    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795    1.0457    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0148   -0.3076   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356   -2.9525   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785   -2.2243    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    2.4965    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937   -2.3285   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    1.2466    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.2599   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260   -0.2616    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4632    1.7979    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589   -0.6074   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78343

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.3
11 -0.15
12 -0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.47
20 0.15
21 0.15
3 0.09
4 0.03
5 0.54
6 -0.18
7 -0.04
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 4 5 6 7 rings
6 3 4 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0001320700000001

> <PUBCHEM_MMFF94_ENERGY>
31.6015

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.248

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410575093311113735
11132069 177 18410849945785766752
11206711 2 18409449197720285941
11471102 20 18338513041624601413
12423570 1 9841761204894984952
12524768 44 18053667979801454063
12897270 3 18410291432370070839
13380535 76 18409727348387417531
14325111 11 18410855430100378944
15775835 57 18409736131637443557
16945 1 18410855460291822023
17844478 74 18113912545833594049
17990270 104 18339361868379526283
193761 8 17617940674204425026
19973954 147 18410858754652920947
20201158 50 18410008827801286403
21040471 1 18122344841723970596
21501502 16 18338232648631626027
23235685 24 18410568479066765656
2334 1 17978229696555557189
23402655 69 18268695131614472581
23463225 33 18262796268515534738
23552423 10 18335139834091685975
23559900 14 18343028779478286788
241688 4 17906173945058664554
2748010 2 18050287269171506663
5084963 1 18130508629655612907
528886 8 18411131424688277067
53812653 166 18342452634462367296
63268167 104 18339081475797572657

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
4.37
1.96
0.6
0.62
0
0
-0.39
0
0.14
0
-0.03
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
513.027

> <PUBCHEM_SHAPE_VOLUME>
129.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00833 (2-Methyl-1(2H)-isoquinolinone)

Structure for LMDB00833 (2-Methyl-1(2H)-isoquinolinone)