Showing structure for FDB007338 (2-Methylthio-3-isopropylpyrazine)

106216
  -OEChem-10012102573D

23 23  0     0  0  0  0  0  0999 V2000
    1.3183   -1.9289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    1.3807   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327    0.7000    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549   -0.9294    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550    0.1160   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186   -0.8380   -1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185   -0.8375    1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627   -0.2360   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    2.3167   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179    1.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -1.7260    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513   -1.9445    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462    0.1204   -1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708   -1.6343   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051   -0.9397   -2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048   -0.9386    2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707   -1.6337    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462    0.1209    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509    3.3474   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965    2.7350    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527   -1.1919   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882   -2.7152    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525   -1.1920    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  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 12  1  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  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
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
106216

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
6
4
2
5
7
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.33
10 0.16
11 0.23
19 0.15
2 -0.62
20 0.15
3 -0.62
4 0.14
5 0.17
8 0.41
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
3 4 6 7 hydrophobe
6 2 3 5 8 9 10 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>
2

> <PUBCHEM_CONFORMER_ID>
00019EE800000003

> <PUBCHEM_MMFF94_ENERGY>
28.1124

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17977378665976299733
12423570 1 14448782472443522593
16945 1 18194401319023104196
193761 8 18338797814783287044
20645476 183 16744279270429022374
20645477 70 18193821859949231239
20711985 344 18046049467916544824
20871998 184 17910959045506597214
20871998 22 18197797530063584646
21040471 1 17329991807263003492
21061003 4 18337401464948797162
23552423 10 18334862709927532180
241688 4 18338514119234170480
2748010 2 18410566263111664796
29004967 10 18190182480264986657
5084963 1 17624694952827932077
81228 2 17977100159075159176

> <PUBCHEM_SHAPE_MULTIPOLES>
220.26
3.68
2.55
0.91
0.45
1.15
0
-2.48
0
1.13
0
-0.73
-0.28
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.492

> <PUBCHEM_SHAPE_VOLUME>
136.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI