Cannabis Compound Database: Showing structure for CDB005399 (2-Butyl-pyridine )

78750
  -OEChem-12282220493D

23 23  0     0  0  0  0  0  0999 V2000
   -1.0563    1.1973   -0.2203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221   -0.0349    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -0.0299   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559   -0.0122   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   -0.0163   -0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683    0.0240    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448   -1.2185   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523   -1.1714    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282    1.2033    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625    0.0586    0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753   -0.9240    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    0.8366    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -0.8985   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    0.8561   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381   -0.8986   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034    0.8660   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687   -0.8564    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341    0.9178    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864    0.0383    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -2.1715   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945   -2.0915    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583    2.1873    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807    0.1192    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78750

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 -0.15
20 0.15
21 0.15
22 0.15
23 0.15
3 0.14
5 0.17
7 -0.15
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
6 1 5 7 8 9 10 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>
0001339E00000001

> <PUBCHEM_MMFF94_ENERGY>
14.3109

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342179994154178473
12251169 10 18410012152211377636
12932764 1 17458339741409820692
13024252 1 14490470876938633477
14325111 11 18413110533023496278
15219456 202 17917158195290861214
190213 19 17967250897270050330
20645464 45 17917716794247096199
20871998 184 18201164359517266367
21119208 17 10807937063573309746
22485316 2 15357694206336852120
23402539 116 18272360980553329581
369184 2 18413389830420113303
75552 356 18408888455364275503

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
6.56
1.16
0.85
6.77
0
-0.02
0.11
1.96
-0.99
0.02
0.3
-0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.213

> <PUBCHEM_SHAPE_VOLUME>
119.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005399 (2-Butyl-pyridine )

Structure for CDB005399 (2-Butyl-pyridine )