Cannabis Compound Database: Showing structure for CDB006130 (2-Ethyl-4,6-dimethylpyridine)

70760
  -OEChem-10051907043D

23 23  0     0  0  0  0  0  0999 V2000
    0.4165    1.1748   -0.1946 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590   -0.0592   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -0.1237   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348   -1.1404    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345   -1.2361   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172    1.2280    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294    0.1115    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -0.1676    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621   -2.3748    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212    2.5875    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806   -0.9966   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423    0.7551   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192   -2.2034   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961    0.2115    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    0.7165    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -0.1991    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665   -1.0535    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024   -2.7031    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844   -2.2005   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -3.1868   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7602    3.3670    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739    2.7369   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    2.7136    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70760

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.14
13 0.15
14 0.15
2 0.17
3 0.14
4 -0.14
5 -0.15
6 0.17
7 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0001146800000001

> <PUBCHEM_MMFF94_ENERGY>
18.9579

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17545321874017394413
10857977 72 18270675501783697218
12423570 1 9366778688486647903
12716758 59 18269560433789584766
13024252 1 14129059171078439436
13380535 76 18196647393645247631
16945 1 18410863143829935647
19021347 4 18122345683664180825
193761 8 18050290258780312303
20645464 45 18059571326729729530
20871998 184 18272934955107895222
21040471 1 18194409883261641660
23402539 116 18269537404253974365
23552423 10 17971197177382380684
2748010 2 18196370553112296693
3071541 236 18262226729744443915
369184 2 18410848859122195530
54338 74 18261667164125050920
81228 2 18411144636181687899

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
3.55
2.43
0.72
3.21
0.42
0.03
-0.42
0.58
-2.38
0.12
0.26
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.848

> <PUBCHEM_SHAPE_VOLUME>
119.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006130 (2-Ethyl-4,6-dimethylpyridine)

Structure for CDB006130 (2-Ethyl-4,6-dimethylpyridine)