ContaminantDB: Showing structure for CHEM042511: 2-Methyl-1-naphthylamine

16733
  -OEChem-10101914033D

23 24  0     0  0  0  0  0  0999 V2000
   -1.4621   -2.1522   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -0.4526    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810    0.9129   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531   -0.7936    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349    0.1976   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207    1.8974   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694    1.5404   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -1.4372    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890   -0.1488    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   -1.0803    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    0.2625    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579    2.9532   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210    2.3255   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933   -2.5003    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    2.2971   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484   -0.7231    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1197    0.7473    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7496   -0.7240   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -1.8509    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    0.5396    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446   -2.3897    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976   -2.9105    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16733

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.9
10 0.14
11 -0.15
12 -0.15
13 0.15
14 0.15
15 0.15
16 0.15
20 0.15
21 0.15
22 0.4
23 0.4
4 0.1
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000415D00000001

> <PUBCHEM_MMFF94_ENERGY>
49.3749

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410855485913802822
11206711 2 18264490589699929989
11471102 20 18410288103934057277
12032990 46 18409737257087777619
12382932 28 18340484577204516770
12423570 1 8249092545942047621
12524768 44 18413112744631129310
12897270 3 18410856581330962420
13380535 76 18411416224028041246
14325111 11 18410573942265400001
16945 1 18410573989567893636
17844478 74 18040444278219123201
193761 8 17690279730355299717
20201158 50 18410009931412683186
20510252 161 18201156546707945976
20588541 1 18411984675776150179
20871998 184 18201441410535061887
21040471 1 18338517422201216256
21501502 16 18339082566772227528
2334 1 17978229692255308642
23402539 116 18342443829721368791
23402655 69 18341321224450217653
23463225 33 18408322172621714528
23552423 10 18189336925716199252
23559900 14 18199191681977086966
2748010 2 18050567648889378308
369184 2 18412543184744040888
5084963 1 18129940061863810955
528886 8 18411695530125064042
53812653 166 18200026386457133776
7364860 26 18343584066672390604
8809292 202 18261397771028955450

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
4.4
1.97
0.61
0.41
0.08
0
0.41
0
0.15
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
530.287

> <PUBCHEM_SHAPE_VOLUME>
131.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042511: 2-Methyl-1-naphthylamine

Structure for CHEM042511: 2-Methyl-1-naphthylamine