Cannabis Compound Database: Showing structure for CDB005601 (1-Methyl-6-ethylisoquinoline)

66806214
  -OEChem-12282221253D

26 27  0     0  0  0  0  0  0999 V2000
    3.0055   -0.3835   -0.1506 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431    0.4896    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -0.8246    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154    0.0759    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486   -1.0171    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -0.1451    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1384    1.5818    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    1.3724    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253    0.6413   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314   -1.8996    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1810   -0.2606   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526    1.9966   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849   -1.6270   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -2.0268    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355    0.6753    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746   -1.0531    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148    2.6080    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782    2.2298    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -2.9281    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481    0.6506   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545   -0.4218   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835   -1.1007   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    2.5773    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413    1.9181   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873    2.5387   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096   -2.4334   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66806214

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 -0.15
12 0.14
13 0.16
14 0.15
17 0.15
18 0.15
19 0.15
26 0.15
4 -0.14
5 -0.15
6 0.14
7 -0.15
8 -0.15
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
6 1 2 3 9 10 13 rings
6 2 3 4 5 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
03FB61C600000001

> <PUBCHEM_MMFF94_ENERGY>
34.9619

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408888464123054145
10608611 8 18334293150072443133
10967382 1 18410577331062980008
10980938 120 18412263960377549233
11206711 2 18190750730002245157
11471102 20 18409727365667162821
11769659 78 18269551646080853267
12032990 46 18409457968302239699
13380535 76 18337390556037430538
13897977 150 18337956821415642329
14251717 144 18412539929417345463
14325111 11 18410296917059359441
14576447 43 17985814055451489911
14617773 55 17988374663028531705
14897335 6 18339920536318839438
14993402 34 18059855086550018175
15219456 202 18260271888554793251
15536298 74 18272091591219015536
15775835 57 18200600305477258980
16945 1 18410018701883581778
17844478 74 17968107404011809753
17990270 104 18267871570981232314
18186145 218 17748826281088305467
19422 9 17988648480173271223
200 152 18201147781053708191
20201158 50 18335422344060816347
20645477 70 18412260619410308663
21501502 16 18267309741824423265
21501925 9 18337663127446826898
2334 1 18122349252787473338
23402539 116 18270953561981728831
23402655 69 18412539886752554805
23463225 33 18410577249342446410
23552423 10 18335989657605811466
2748010 2 18121512498705790298
449060 62 18341056293117786113
5084963 1 18200876171316261162
528886 8 18339078306143356706
53812653 166 18199468951125701976
57096353 35 18343303708033639069
581208 293 18413102887670511968
63268167 104 18412547643204879033
7364860 26 18343023289914106472
77492 1 17775290460774825459

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
5.65
1.96
0.71
3.93
0.11
0.05
-0.07
0.98
-1.5
0
0.35
-0.01
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
565.741

> <PUBCHEM_SHAPE_VOLUME>
145.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005601 (1-Methyl-6-ethylisoquinoline)

Structure for CDB005601 (1-Methyl-6-ethylisoquinoline)