Cannabis Compound Database: Showing structure for CDB005988 (4-ethylisoquinoline)

12462209
  -OEChem-12282222123D

23 24  0     0  0  0  0  0  0999 V2000
    1.0461   -2.3061   -0.0325 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982    0.0812    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836    0.2670    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508    1.2074    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072   -0.8576   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    1.5395    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -1.2069    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.6923   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663    1.8025   -0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861   -2.1059   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542    1.6922    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643    0.5788   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    1.9885    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1128    0.8402    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893    2.4431    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671   -1.4061    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435   -1.5508   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765    1.0467   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784    2.6075   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    2.2183   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -3.0128   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    2.6815    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390    0.7004   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  2  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  6  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  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 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12462209

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.16
11 -0.15
12 -0.15
15 0.15
16 0.15
17 0.15
2 -0.14
21 0.15
22 0.15
23 0.15
4 0.14
6 -0.15
7 0.16
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
00BE288100000001

> <PUBCHEM_MMFF94_ENERGY>
33.7275

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411697664655212289
11206711 2 17979626059317232199
12202030 40 14548725253198373229
12423570 1 10403589518985181461
12524768 44 18263362503886718377
12696612 119 18194682553481561931
12716758 59 18197223765809429156
13380535 21 18340219539146729995
13380535 76 18410287029986537394
14614273 12 18262224620863144013
14648413 74 18192152581711018257
15775835 57 18342745125808847265
16945 1 18194964028679812115
17990270 104 18123185701942276635
193761 8 18411417306286005282
19973954 147 18267303132075242641
20511035 2 18056182592869115519
21040471 1 18340199799434885026
21501502 16 18340485573868985763
22802520 49 18056783124165996910
2334 1 18411697711984196601
23463225 33 18335412448698584176
23552423 10 18337951173654843887
241688 4 17186721611047434954
2748010 2 18411136939558179823
3071541 158 18048037376597497206
5084963 1 18058443210261118195
528886 8 18339354292083369225
53812653 8 18264773340424325868
57177213 63 18335704965735603796
7364860 26 18271523074972219310
81228 2 17619907700596382282

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
3.8
2.43
0.71
0.05
0.71
0.03
-1.81
0.39
0.52
0.14
0.2
-0.13
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
524.173

> <PUBCHEM_SHAPE_VOLUME>
132.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005988 (4-ethylisoquinoline)

Structure for CDB005988 (4-ethylisoquinoline)