ContaminantDB: Showing structure for CHEM003584: 3-Amino-1,4-dimethyl-5H-pyrido [4,3-b]indole

5284474
  -OEChem-09042102233D

29 31  0     0  0  0  0  0  0999 V2000
   -0.4084    1.6738   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359   -1.3761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127    0.0652   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -0.4939    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474    0.7936   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121   -0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065    0.9987   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183    1.0344   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -1.5792    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036   -0.1073    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809   -1.2860   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9170    1.4902    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968    2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564   -3.0048    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967   -0.8096   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585    0.5584    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242    2.6807   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -2.3572   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216    2.5557    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882    2.5353    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316    2.5960   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    3.1825    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -3.6826    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -3.2198    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -3.2197   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5224   -1.5162   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878    0.9079    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668   -0.7829    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042    0.8703   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 10  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 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 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284474

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 0.03
10 0.41
11 -0.15
12 -0.15
13 0.14
14 0.14
15 -0.15
16 -0.15
17 0.27
18 0.15
19 0.15
2 -0.62
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.9
5 -0.15
7 -0.15
8 -0.14
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 cation
1 1 donor
1 3 donor
3 2 3 10 cation
5 1 4 5 6 7 rings
6 2 4 5 8 9 10 rings
6 6 7 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0050A27A00000001

> <PUBCHEM_MMFF94_ENERGY>
44.4131

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.707

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17113819592860739523
10608611 8 18408881819935572637
10616163 171 18411702110289703239
10967382 1 18410575058909131879
10980938 120 18337954484916445075
11132069 177 18411412925408411288
11471102 20 18338230471067233437
13140716 1 18410575106227807481
13221675 6 18411419483918502135
13380535 76 18408041801473029395
13897977 150 18410008819279845693
14144814 61 18339080393682117793
14178342 30 18196363724235921080
14251717 144 18411415120374186735
14325111 11 18410575127723865953
15196674 1 18410855481613554278
15219456 202 18408885101321845501
15309172 13 18339651126026699715
15442244 35 17979919315447069371
15536298 74 18343302599963789708
16945 1 18266459810793521573
18186145 218 18343027708881877956
193761 8 17906453221022727268
19591789 44 18339082704127077286
200 152 18130496492711037229
20201158 50 18408886200738670675
20510252 161 18199753703199415313
20645476 183 17825404121793649182
20645477 70 18341326679090351503
21267235 1 18411428318956516711
21501502 16 18338515223225342603
221490 88 18409176527484943738
2334 1 18338517576598531809
23402539 116 18343012311919766886
23402655 69 18341321185895842645
23463225 33 18408039597975101064
23559900 14 18268143171944251986
2748010 2 18337394949393296389
2871803 45 18338508751000109407
3312278 4 18412827958598441937
335352 9 18122343480208749725
34934 24 18338791213665933807
43471831 8 18336261254332386418
5104073 3 18410573976651246801
528886 8 18410851057823691298
53812653 166 18341890779641158392
54173680 148 17976823408526180882
58051976 378 18413386527347598357
7364860 26 18269274556234317734
7832392 63 18052823546228698409
8809292 202 18187932819382185091
9709674 26 18411142415900458279

> <PUBCHEM_SHAPE_MULTIPOLES>
314.33
6.22
2.49
0.6
1.14
0.82
0
-1.26
0
-0.88
0
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
705.67

> <PUBCHEM_SHAPE_VOLUME>
167.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM003584: 3-Amino-1,4-dimethyl-5H-pyrido [4,3-b]indole

Structure for CHEM003584: 3-Amino-1,4-dimethyl-5H-pyrido [4,3-b]indole