Cannabis Compound Database: Showing structure for CDB006061 (1,9-dimethyl-beta-carboline)

10420214
  -OEChem-12282222273D

27 29  0     0  0  0  0  0  0999 V2000
    0.0041    1.2632    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593   -0.6472   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986    0.3158    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -0.9351   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356    0.6677    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -0.7127   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    0.4588   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112    2.6979    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943   -2.0800    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112    1.2440    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581   -1.5614   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6114    0.3824   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -0.9997   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920    1.7682   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655   -1.8620    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532    2.9744    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516    2.9741   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400    3.2310    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826   -3.0826    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689    2.3164    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407   -2.6413   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6158    0.7982   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101   -1.6508   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768    1.6106   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    2.3445   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    2.3451    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -2.7034    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 15  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10420214

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.05
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.14
15 0.16
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
27 0.15
3 -0.15
5 -0.15
7 0.17
8 0.26
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 2 acceptor
5 1 3 4 5 6 rings
6 2 3 4 7 9 15 rings
6 5 6 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
009EFFF600000001

> <PUBCHEM_MMFF94_ENERGY>
38.2899

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.558

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409163290448342037
10967382 1 18338797934820260103
10980938 120 18410856589847005002
11132069 177 18410284835147459920
11471102 20 18410569609017587615
11806522 49 18266454498299018583
12032990 46 18410862031539225783
12382932 28 18411697664618256739
13140716 1 18338234868902878155
13380535 76 18263641925700367050
13897977 150 18410570708096886965
14144814 61 18411139138755508755
14325111 11 18410575101890485825
14576447 43 17913473921253566831
14790565 3 15461580063960613790
15196674 1 18410575097817168551
15219456 202 18409165510967325127
15442244 35 18267868267929608379
15536298 74 18343302574283396894
16945 1 18194683657398920194
18186145 218 17821727208755117479
193761 8 17257652218847141127
19591789 44 16967466365291267800
200 152 18131339831114722143
20201158 50 18409166584630307219
20645477 70 18413103940412552343
21267235 1 18411146817920066295
21501502 16 18411699872373929939
221490 88 18336555983530732130
2334 1 18410855490245816802
23402539 116 18199735960868506175
23463225 33 18409729538867918926
23552423 10 18334577919040955006
23559900 14 18268422439624329130
2748010 2 18411136939457946622
335352 9 18050285868964578845
34934 24 18411691093471280943
5104073 3 18410294713962560179
528886 8 18411695508592205298
53812653 166 18270959175641362168
63268167 104 18411422821287387425
7364860 26 18341613754182098328
8809292 202 18261117348250699515
9709674 26 18411141333283979991

> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
5.45
2.46
0.61
1.37
0.53
0
-0.35
0
-0.99
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
670.515

> <PUBCHEM_SHAPE_VOLUME>
160.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006061 (1,9-dimethyl-beta-carboline)

Structure for CDB006061 (1,9-dimethyl-beta-carboline)