Cannabis Compound Database: Showing structure for CDB005428 (2-Methyl-5-propyl-pyridine)

14390068
  -OEChem-12282220553D

23 23  0     0  0  0  0  0  0999 V2000
   -1.5764    1.1965   -0.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383    0.0038   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7789    0.0356    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775   -0.0230   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -1.2272   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710    0.0273    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491    1.1506   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675   -1.2209    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027    0.0064    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683    0.0509    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148   -0.8724   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    0.8752   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322    0.9302    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -0.8297    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224   -2.1753   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574   -0.8748   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579    0.8992   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    0.0517    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248    2.1219   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082   -2.1538    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276    1.0840    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226   -0.4588   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8886   -0.4324    1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5 15  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
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  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>
14390068

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
10
2
4
9
8
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.14
15 0.15
19 0.15
2 0.14
20 0.15
4 -0.14
5 -0.15
7 0.16
8 -0.15
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
6 1 4 5 7 8 9 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>
00DB933400000001

> <PUBCHEM_MMFF94_ENERGY>
17.1533

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18412542136745601529
11062470 55 17132116840028786219
11401426 45 18412257338123528365
12119455 92 17275099505400440284
12251169 10 18410008858092832920
12932764 1 17530952614563179396
13024252 1 14779543474385749709
14325111 11 18339923719047867852
16945 1 18410303509897228575
17846911 113 18272368659258684753
20528008 55 18271800250507318696
20645464 45 17917714603956206518
20871998 184 18201159978349970046
21040471 1 18338528430165349447
23402539 116 18272922826441725413
23402655 69 18195512711707165557
23552423 10 17682688663317089797
2748010 2 18049172068381490167
369184 2 18341607122763012870
6333449 129 18059850696824539623

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
6.01
1.16
0.75
3.5
0.05
0
-0.18
-1.5
-0.49
0.07
0.19
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
401.917

> <PUBCHEM_SHAPE_VOLUME>
119

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005428 (2-Methyl-5-propyl-pyridine)

Structure for CDB005428 (2-Methyl-5-propyl-pyridine)