Cannabis Compound Database: Showing structure for CDB006011 (1,4,7-trimethyl-3,4-dihydro-isoquinoline)

13143575
  -OEChem-12282222173D

28 29  0     1  0  0  0  0  0999 V2000
    2.3256   -0.9784    0.3540 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.4015    0.1635 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1730    0.8884    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617    0.3780    0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514   -0.4925    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474   -1.3673   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    1.6963   -1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195    1.7624    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -0.9974   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343   -0.1169    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192    1.2592    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   -2.7843   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -0.6488   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181    2.3343    0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149    0.6750    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    0.3521    1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029    0.8053   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    2.4573   -1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    2.0732   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646    2.8367    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -2.0665   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0571    1.9513    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629   -2.8153   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605   -3.4043    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753   -3.1955   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9012   -1.6104    0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5323    0.0331    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375   -0.7857   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  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
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13143575

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.7
10 -0.14
11 -0.15
12 0.06
13 0.14
2 0.14
20 0.15
21 0.15
22 0.15
3 -0.14
4 0.25
5 0.09
6 0.3
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00C88E1700000001

> <PUBCHEM_MMFF94_ENERGY>
37.818

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.248

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411697729169528923
12524768 44 17979911605796331955
12696612 119 18335703784619525920
13380535 220 17977956686975328300
13380535 76 18336543918940951147
14251717 144 18340759446959713727
15775835 57 18130785728002672088
16945 1 18411700945999670417
17990270 104 18337954463383651331
193761 8 18196091028056142961
19973954 147 18267585710842737105
20201158 50 18408880711828566667
20511035 2 17984696714886778197
20559304 39 18411419513956970961
20645476 183 17680717217620095636
20645477 70 18409161117859742999
21040471 1 18195807599001058032
21501502 16 18410297965157993201
2334 1 18050848011564758131
23419403 2 16033718832906457585
23463225 33 18335697256232397257
23552423 10 18336270033271367299
241688 4 17688594861966636266
2748010 2 18410852161598598789
5084963 1 18412262804973467417
528886 8 18339637974599339073
53812653 8 18264777738507968212
7364860 26 18272089349093229678

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
4.34
2.37
0.83
3.02
0.97
-0.1
-0.09
0.09
-0.97
-0.45
-0.45
-0.17
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
557.16

> <PUBCHEM_SHAPE_VOLUME>
145.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006011 (1,4,7-trimethyl-3,4-dihydro-isoquinoline)

Structure for CDB006011 (1,4,7-trimethyl-3,4-dihydro-isoquinoline)