ContaminantDB: Showing structure for CHEM005423: 3,6-DIMETHYL-2-ISOBUTYLPYRAZINE

520585
  -OEChem-10091915293D

28 28  0     0  0  0  0  0  0999 V2000
    0.7507   -0.9690    0.4808 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225    1.6096   -0.3942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -0.6783    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590   -0.2415    1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004    0.0629    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    0.3604   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948   -2.0228   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127    1.3258    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -0.6853   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    2.4543    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904    0.5813   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -1.7973   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646   -0.8102    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -1.0593    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455    0.5789    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664    0.5022   -1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0194    1.3134   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471    0.0232   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001   -2.4072   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   -1.9444   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -2.7697    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143    2.3722    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009    3.3702    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    2.6322   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608    0.8175   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344   -1.9585   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402   -1.5675    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -2.7323    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520585

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.14
11 0.16
12 0.14
2 -0.62
25 0.15
4 0.14
5 0.17
8 0.17
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
0007F18900000001

> <PUBCHEM_MMFF94_ENERGY>
31.6995

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18189908517249302420
12423570 1 15091150996752492913
12897270 3 18337955700355136717
14128692 85 18343023323762297858
16945 1 18411706499556018432
17844478 74 17603881039090408561
18619055 16 18410570691006636767
20201158 50 18334009535901000862
20653085 51 15864365609434352805
20871998 184 17907310857398790968
22802520 49 17967249827728319781
23419403 2 17396922134205365144
23552423 10 18334018310608883394
2748010 2 18337392754654484619
63268167 104 18338802324340166281
6338986 31 18337378341061218146

> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
4.1
2.27
0.91
0.55
0.49
0.03
-1.94
-0.89
-0.01
-0.16
-0.38
-0.02
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
477.761

> <PUBCHEM_SHAPE_VOLUME>
139.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005423: 3,6-DIMETHYL-2-ISOBUTYLPYRAZINE

Structure for CHEM005423: 3,6-DIMETHYL-2-ISOBUTYLPYRAZINE