Cannabis Compound Database: Showing structure for CDB006009 (8-Propylisoquinoline)

21612296
  -OEChem-12282222163D

26 27  0     0  0  0  0  0  0999 V2000
    1.5261    2.2853    0.1353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522    0.1124    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   -0.5621    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400    0.1624    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9182    0.4949   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404   -0.5188   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541   -1.9515    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203   -1.9180   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2524    1.1498   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297   -2.6279   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991    1.5529    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    0.2209   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    1.5995   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757   -0.5702    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174    0.9800    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199    1.1830   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   -0.3961   -1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714   -2.5218    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -2.4669   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8932    0.4737    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092    2.0660    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7775    1.4123   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269   -3.7098   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711    2.1663    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -0.2603   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    2.2074   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 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>
21612296

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 -0.15
11 0.16
12 -0.15
13 0.16
18 0.15
19 0.15
2 0.14
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.14
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 9 hydrophobe
6 1 4 6 11 12 13 rings
6 3 4 6 7 8 10 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>
0149C70800000002

> <PUBCHEM_MMFF94_ENERGY>
33.487

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409445877779241543
10608611 8 18334013853023745237
10967382 1 18338800017868875176
10980938 120 18339078186121733485
11206711 2 17908711970193789574
11471102 20 18338232648874277717
12654215 9 18263079929182108717
12730499 353 18335143068898405097
13380535 76 18410289250321151019
13380536 305 18410857624960633495
13897977 150 18409167710191021293
14251717 144 18339636738097144183
14911166 2 18340216215079458966
15219456 202 18261402130858201523
15279308 100 18337397152943835836
15775835 57 18411699894075620061
16945 1 18340498785014438442
18186145 218 18343592832357594469
193761 8 18267306619599704178
20606313 2 18337950065605957655
20645477 70 18269269072341432599
20820808 20 18411978044599891945
21501502 16 18264480852993290718
21524375 3 18262229019046590467
21639500 275 18338504271185435989
21947302 44 18335981974157297227
2334 1 18123756619123049696
23402655 69 18341887451532445813
23559900 14 18127712594280145884
241688 4 17474394569406358170
25 1 18409166589051621829
257057 1 17327450329190658371
2748010 2 18196385916342254582
3060560 45 18341046328914966143
5255222 1 17478620460637581672
528886 8 18411979182665985576
63268167 104 18341615876006576105
7364860 26 18341047393956052735
81228 2 17402326474231361875
84936 182 18131344198574820761

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
4.84
2.61
0.72
4.94
0.81
0
-2.69
-0.87
-1.2
0
0.18
-0.01
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
562.051

> <PUBCHEM_SHAPE_VOLUME>
145.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006009 (8-Propylisoquinoline)

Structure for CDB006009 (8-Propylisoquinoline)