Cannabis Compound Database: Showing structure for CDB006010 (Isoquinoline, 1-ethyl-4-methyl-)

13436321
  -OEChem-12282222163D

26 27  0     0  0  0  0  0  0999 V2000
    1.4331   -1.6161   -0.2278 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079    0.4832   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -0.2232    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -0.2655   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -1.6219    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090    0.3983   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965    1.8871   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019    0.4958    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565   -2.2585   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -2.4573    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    0.7018    0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050    2.5852   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015    1.8910    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607   -0.2853   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518    1.2928   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004    2.4774   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579   -0.0053    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399   -3.3409   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603   -3.5277    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854   -2.2302    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951   -2.2863   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    1.4031    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738    1.1476    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280   -0.2101    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078    3.6710   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361    2.4365    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13436321

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.14
12 -0.15
13 -0.15
16 0.15
17 0.15
18 0.15
25 0.15
26 0.15
4 0.17
5 -0.14
6 0.14
7 -0.15
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
6 1 2 3 4 5 9 rings
6 2 3 7 8 12 13 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>
2

> <PUBCHEM_CONFORMER_ID>
00CD05A100000001

> <PUBCHEM_MMFF94_ENERGY>
37.5403

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17689435988388304045
10967382 1 18266181630072505781
12382932 28 18411420622042533840
12423570 1 16454579366969113061
13140716 1 18266463302791993617
13380535 76 18268139877545853078
14420673 8 18122325906411363754
15490181 7 18121782729400052287
16945 1 18410017623757210629
193761 8 18266462009722208407
20510252 161 18270402823058160600
20871998 184 18271809089555308270
21040471 1 18265621991517686310
22802520 49 18129400240663005574
2334 1 17906175405542892605
23388829 49 17405418287911948844
23402539 116 18199452441113193087
23419403 2 17270855562701136153
23552423 10 17544761123261477245
23559900 14 18055366747785995862
2748010 2 18120102675738331709
3071541 236 18260818298193479795
7364860 26 17621314632982064380
81228 2 18338243759511437451

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
3.74
3.02
0.71
2.57
0.03
-0.05
-0.19
-0.66
-1.88
0.01
0.24
-0.03
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
566.796

> <PUBCHEM_SHAPE_VOLUME>
145.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006010 (Isoquinoline, 1-ethyl-4-methyl-)

Structure for CDB006010 (Isoquinoline, 1-ethyl-4-methyl-)