Cannabis Compound Database: Showing structure for CDB005602 (1-Propylisoquinoline)

588765
  -OEChem-12282221253D

26 27  0     0  0  0  0  0  0999 V2000
    0.9418   -1.8933   -0.2169 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    0.1409   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419   -0.5495   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449    0.1700   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914    0.5409    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155   -0.5604    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064    1.5678   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    1.2121    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -1.9526    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286    0.1288    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -2.5592    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    2.2361   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781    1.5183    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628   -0.5569   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001    0.9927   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    1.2243    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3452    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    2.1765   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    0.5419   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624    2.1235   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376    1.4858    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079   -2.5559    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457   -0.4113    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946   -3.6360    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610    3.3174   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7221    2.0403    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 11  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
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 13  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>
588765

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 -0.15
11 0.16
12 -0.15
13 -0.15
18 0.15
2 0.14
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.17
7 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 8 hydrophobe
6 1 3 4 6 9 11 rings
6 4 6 7 10 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>
0008FBDD00000002

> <PUBCHEM_MMFF94_ENERGY>
32.6576

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18411139159993150176
12382932 28 18410015446129495057
13024252 1 14273720872262574071
13140716 1 18049451636413852915
13380535 76 18411133606531767270
14420673 8 18192419785487896658
14614273 12 18261104141315681893
14648413 74 17688873034108448737
15669948 3 18265048205825968278
15775835 57 18409166610700635776
16945 1 18336558186943296399
17846911 113 18411695491349272888
193761 8 18265617572207802935
20510252 161 18342461486242264880
20871998 184 18270124654758115126
21501502 16 18340760429969004779
21524375 3 18342730780776139222
21650355 55 17905033000372163322
2334 1 17761782066847559365
23388829 49 16687094211680933620
23402539 116 18198613522605525655
23552423 10 17830182311776189927
23559900 14 18271259240243748230
257057 1 17404292396521376294
2748010 2 18191600652822864191
305870 269 18263358092928892746
3071541 12 17908426857395544638
3071541 236 18188204398543177531
43471831 8 18334293145593048074
5255222 1 17469331331160767109
53812653 166 18342739598259751553
5706482 22 18339066138527497834
6333449 129 18412260670358896820
7097593 13 18115846578508102418
7364860 26 17909266884216050478
81228 2 18266466601052622010
90316 7 17969202551948161892

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
4.89
2.59
0.72
4.85
0.85
0
-2.77
-0.87
-1.08
0
0.16
-0.03
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
561.627

> <PUBCHEM_SHAPE_VOLUME>
146.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005602 (1-Propylisoquinoline)

Structure for CDB005602 (1-Propylisoquinoline)