ContaminantDB: Showing structure for CHEM003585: 3-Amino-1-methyl-5H-pyrido [4,3-b]indole

5284476
  -OEChem-09042105143D

26 28  0     0  0  0  0  0  0999 V2000
   -0.4290    1.7973   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -0.9429   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311    0.7130    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   -0.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103   -0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    1.0346   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    0.9984   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146   -1.2875    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520    1.4200   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -1.3558   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038    1.3475    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545    0.3685   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292   -2.7519    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340   -1.0223   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401    0.3100    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    2.8079   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    2.4614    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -2.4022   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207    2.3851    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568   -3.3340    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603   -3.0291    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609   -3.0293   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -1.8128   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9007    0.5478    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944   -0.0520   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    1.5910   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  2  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  2  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284476

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 0.03
10 -0.15
11 -0.15
12 0.41
13 0.14
14 -0.15
15 -0.15
16 0.27
17 0.15
18 0.15
19 0.15
2 -0.62
23 0.15
24 0.15
25 0.4
26 0.4
3 -0.9
6 -0.15
7 -0.15
8 0.17
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 cation
1 1 donor
1 3 donor
3 2 3 12 cation
5 1 4 5 6 7 rings
6 2 4 6 8 9 12 rings
6 5 7 10 11 14 15 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>
6

> <PUBCHEM_CONFORMER_ID>
0050A27C00000001

> <PUBCHEM_MMFF94_ENERGY>
40.1457

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.707

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16104732437160613222
10608611 8 18409726236143894685
108231 29 18128819827019078832
10967382 1 18410856546839426631
10980938 120 18410293575337302915
11132069 177 18410288125139848912
11471102 20 18410569565862264285
11806522 49 18339639070190786239
12032990 46 18411707603130361967
12382932 28 18412545379635781715
13140716 1 18194970870726303785
13221675 6 18411700988965193631
13380535 21 18339089189653807579
13380535 76 18408040718998820035
13897977 150 18410290289935182813
14144814 61 18410856529907418969
14325111 11 18410855473023866528
15196674 1 18410575067483313671
15219456 202 18409730621336723703
15442244 35 18051976913700908275
15536298 74 18271526407909149534
15775835 57 18343023306482019996
16945 1 18338517421979696165
193761 8 17978509737055512420
200 152 18130779088700507981
20201158 50 18408885126981015915
20510252 161 18272936037260422848
20645476 183 17680163042495850278
20645477 70 18269550551323194079
21267235 1 18410865381766658495
21501502 16 18339078168751914851
2334 1 18194683902201565029
23402539 116 18270954747988639140
23402655 69 18341602682363201069
23463225 33 18335419062731987424
23552423 10 18335423435130059583
23559900 14 18196929973009165690
2748010 2 18265616674269052493
2871803 45 18337946891868212919
3312278 4 18412829083806098417
335352 9 18122343471576623607
34934 24 18411130312687334205
43471831 8 18408037395074064570
5104073 3 18410575054619440323
528886 8 18411132558580683778
53812653 166 18342453759580333456
54173680 148 17976541942234330866
7364860 26 18269837510688460654
8809292 202 18187650274937538235
9709674 26 18410297999460060063

> <PUBCHEM_SHAPE_MULTIPOLES>
293.75
6.11
2.14
0.6
0.16
0.96
0
-0.84
0
0.34
0
-0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.545

> <PUBCHEM_SHAPE_VOLUME>
156

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM003585: 3-Amino-1-methyl-5H-pyrido [4,3-b]indole

Structure for CHEM003585: 3-Amino-1-methyl-5H-pyrido [4,3-b]indole