Cannabis Compound Database: Showing structure for CDB005603 (1-butylisoquinoline)

588663
  -OEChem-12282221253D

29 30  0     0  0  0  0  0  0999 V2000
    0.2536   -2.0842    0.2513 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786   -0.2747    0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    0.0709   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384   -0.7477    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.5155    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113    0.1481    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412   -0.3836   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9199    0.8182   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    1.5316    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498   -1.7648   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    0.4866   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386   -2.5573   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    2.3813    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804    1.8600   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044    0.5526    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -1.0869    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644    0.8667   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -0.8032   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888    1.4096    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333   -0.2694    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5180    1.6208   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658   -0.0672   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990    1.1357   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465    1.9914    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764   -2.2188   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794    0.1016   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834   -3.6321   -0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573    3.4507    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219    2.5232   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
588663

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
1
9
6
7
3
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 -0.15
11 -0.15
12 0.16
13 -0.15
14 -0.15
2 0.14
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
4 0.17
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 8 hydrophobe
6 1 4 6 7 10 12 rings
6 6 7 9 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0008FB7700000002

> <PUBCHEM_MMFF94_ENERGY>
32.4066

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
12173636 292 18411410687952184668
12186901 62 18341338859258737694
13024252 1 17821728381381409595
14614273 12 18189044313900008693
14648413 74 17401205569466481833
14790565 3 18412834573133843417
15669948 3 18410846690148075202
15775835 57 18114181904512611140
16945 1 18269536322006553075
17134986 127 17977103457489048076
1741750 31 18341048528038396264
17870717 6 18058471875605977822
18186145 218 17917993880273639336
193761 8 17762607791827655673
20510252 161 18341896315637738243
20645476 183 18187080663241719239
20645477 56 18411984672008918040
20871999 31 18341607165754916711
21029758 27 18118407473843145347
21524375 3 18262234396419407408
22802520 49 18131081389483403230
2334 1 17907000026615978809
23366157 5 17899979326724010386
23402539 116 18341604953809855558
23552423 10 17691677897277311339
23557571 272 18199761391422652286
23559900 14 18273494573100137424
2748010 2 17908119312320664811
3071541 12 17764029068998392431
3071541 250 17616814770150743471
458136 41 18055081964860890883
53812653 8 18410006602955343323
559249 180 18337670816214116730
573450 72 18334842940894585114
7364860 26 17765990602032063343
77492 1 17821995528594939554
9981440 41 17393889887838091608

> <PUBCHEM_SHAPE_MULTIPOLES>
283.13
6.41
2.53
0.82
9.67
0.54
0.01
-2.92
1.89
-2.11
0.03
0.35
-0.04
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
599.497

> <PUBCHEM_SHAPE_VOLUME>
159

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005603 (1-butylisoquinoline)

Structure for CDB005603 (1-butylisoquinoline)