Cannabis Compound Database: Showing structure for CDB006023 (3-Methyl-alpha-carboline)

12596583
  -OEChem-12282222203D

24 26  0     0  0  0  0  0  0999 V2000
    0.4831    1.7142   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220    1.6702   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -0.3047    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485   -0.4721    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167    0.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203    1.0628    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829   -1.1627    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055   -1.5922   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -0.5869    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005    1.0159   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553    0.7969    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910   -1.3955   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280   -0.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716   -1.4405   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    2.7183   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536   -2.2408   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -2.6009   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201    2.0164   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322    1.2748   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -2.2564   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071    0.0203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074   -1.6161   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -2.4084    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8845   -0.9655    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  2  0  0  0  0
  7  9  2  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 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12596583

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.03
10 -0.15
11 0.16
12 -0.15
13 -0.15
14 0.14
15 0.27
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
5 -0.15
6 0.11
7 -0.15
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 acceptor
5 1 3 4 5 6 rings
6 2 3 6 7 9 11 rings
6 4 5 8 10 12 13 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>
00C0356700000001

> <PUBCHEM_MMFF94_ENERGY>
30.5131

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.647

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410851040760249736
10618630 7 18409450310333190439
10967382 1 18266741479043643620
11132069 177 18411131407671951192
11471102 20 18409725205303913711
11543360 7 15575003921843956499
11769659 78 18409444765271967914
11806522 49 18337106877463116967
12032990 46 18411985749634200670
12932764 1 17417801868210652684
13221675 6 18411981381515356079
13296908 3 18411982429582308846
14115302 16 17676777577332474231
14144814 61 18411699872199869714
14252887 29 18059869384195803766
14325111 11 18410856546908050368
14576447 43 17984408913740154815
14790565 3 15739117341623768845
15196674 1 18410575080389236614
15219456 202 18412260623124702140
15442244 35 18194683661831044194
15536298 74 18343019991289493906
16945 1 18338517567950458020
18186145 218 17821727204396807670
19422 9 18410860944838348050
200 152 18131340934821018935
20201158 50 18335702758043506794
20510252 161 18273497853437228673
20645477 70 18411976953836974151
20871998 184 18202562852397499247
20871998 22 18271536303160566718
21267235 1 18410865364375961630
21501502 16 18410579457029606480
21501925 9 18409720773013747786
221490 88 18408612478267775514
2334 1 18410573967982137958
23402539 116 18410564102479429423
23402655 69 18411131420820655869
23463225 33 18409730638542999126
23552423 10 18260832587517985926
23559900 14 18196646294867200026
2748010 2 18339077099120422452
2871803 45 18334570257056890199
3312278 4 18412264999680656569
5104073 3 18411418397238893216
57096353 35 18336831991013471334
7364860 26 18268992170935666800
8809292 202 18187932836388149875
9709674 26 18410298007839043510

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
6.42
1.81
0.6
1.02
0.09
0
-1.89
0
0.15
0
-0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.949

> <PUBCHEM_SHAPE_VOLUME>
146.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006023 (3-Methyl-alpha-carboline)

Structure for CDB006023 (3-Methyl-alpha-carboline)