Cannabis Compound Database: Showing structure for CDB005540 (1-Ethylisoquinoline )

593686
  -OEChem-12282221143D

23 24  0     0  0  0  0  0  0999 V2000
   -1.8882   -1.1506   -0.1796 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931    0.2592   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834    0.0562   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022   -0.8757    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192    1.2008   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826    1.5313   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955   -2.1344    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916   -0.7110    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227    1.8037    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641    1.6766   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -2.2141    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    0.5579    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    1.9700   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909    0.8266   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    2.4367   -0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780   -3.0359    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376   -1.5705    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289    1.0512    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353    2.6088    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9004    2.2209    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145    2.6630   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -3.1718    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424    0.6729    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  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 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
593686

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 -0.15
11 0.16
12 -0.15
15 0.15
16 0.15
17 0.15
21 0.15
22 0.15
23 0.15
3 0.17
5 0.14
6 -0.15
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 9 hydrophobe
6 1 2 3 4 7 11 rings
6 2 4 6 8 10 12 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>
00090F1600000001

> <PUBCHEM_MMFF94_ENERGY>
33.0043

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17115786073121046959
10967382 1 18265893545088340092
11206711 2 18264767847081903630
12423570 1 11992109402728695850
12491281 212 18409174319945424848
13380535 21 18337123301502232102
13380535 76 18410849949891044343
15775835 57 18334582330019944772
16945 1 18194119857184425102
193761 8 18410009940008230343
19973954 147 18265895941880531852
20510252 161 18125722528517548352
21040471 1 18409445916586836948
21501502 16 18337107968632470150
2334 1 18409445925055406756
23419403 2 14447012778118589947
23552423 10 17826788441382518790
23559900 14 18342465808129338774
241688 4 16753810859220133266
2748010 2 18409729556100581294
5084963 1 18200593729971973698
528886 8 18338228276312668808
63268167 104 18195804059821639457
81228 2 18120373417486203171

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
3.75
2.48
0.71
0.02
0.75
0.04
-1.81
0.38
0.56
0.14
0.19
-0.12
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
523.755

> <PUBCHEM_SHAPE_VOLUME>
133.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005540 (1-Ethylisoquinoline )

Structure for CDB005540 (1-Ethylisoquinoline )