Cannabis Compound Database: Showing structure for CDB005532 (1-methylpyrrolpyridine)

23298373
  -OEChem-12282221133D

18 19  0     0  0  0  0  0  0999 V2000
    1.5526    0.3864   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544    1.1683   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774    0.3856   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364   -0.9475    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236   -0.8996   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400   -1.7479    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939    1.5639    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110   -1.2242    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284    1.4383   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572   -0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846   -1.1105   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901   -2.8282    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745    2.1446   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738    2.1442    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    1.2646    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986   -2.2363    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384    2.4808   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5341   -0.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23298373

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.05
10 0.16
11 0.15
12 0.15
16 0.15
17 0.15
18 0.15
2 -0.62
3 -0.15
5 -0.3
6 -0.15
7 0.26
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 2 acceptor
5 1 3 4 5 6 rings
6 2 3 4 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>
1

> <PUBCHEM_CONFORMER_ID>
0163814500000001

> <PUBCHEM_MMFF94_ENERGY>
17.7576

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.395

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16668547104146091238
12897270 3 18410856585425456749
16945 1 18266459815030492583
18185500 45 18410853282775090487
19973954 147 18411139091215462785
21040471 1 18338517559597900258
23552423 10 18334859393991337414
241688 4 17187569338865472226
2748010 2 18410294739262812759
29004967 10 18261118507933651643
369184 2 16154256338343762888
5084963 1 18201716198110334555

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.23
1.87
0.6
0.06
0
0
-0.64
0
-0.4
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.223

> <PUBCHEM_SHAPE_VOLUME>
107.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005532 (1-methylpyrrolpyridine)

Structure for CDB005532 (1-methylpyrrolpyridine)