ContaminantDB: Showing structure for CHEM045588: N-methyl-1-naphthalen-1-ylmethanamine hydrochloride

6993899
  -OEChem-10101916333D

27 28  0     0  0  0  0  0  0999 V2000
   -2.9086   -0.5275   -0.5940 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8661    0.5420    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630   -0.1437    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339   -0.1705    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263    0.5367   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901    1.9319    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -1.5693    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    1.9355   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826    2.6273   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7263   -0.1756   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -1.1607   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -2.2608    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505   -1.5653   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519   -1.0313    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    0.5342    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366   -1.1737   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516    0.3036   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169    2.4874    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059   -2.1685    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881    2.4996   -0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633    3.7091   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    0.3474   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0663   -2.0723    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8528   -0.4471    0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744   -1.3968   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972   -3.3431    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -2.1043   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
6993899

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.91
10 -0.15
11 0.5
12 -0.15
13 -0.15
16 0.45
17 0.45
18 0.15
19 0.15
2 -0.14
20 0.15
21 0.15
22 0.15
26 0.15
27 0.15
3 0.65
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
6 2 4 5 6 8 9 rings
6 4 5 7 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
006AB7EB00000002

> <PUBCHEM_MMFF94_ENERGY>
37.9004

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18121215652057003621
10967382 1 18338519762810608626
11206711 2 18262248698549700916
11471102 20 18337668724052801575
11578080 2 17631145581785829601
11806522 49 18413106182079278494
13380535 76 18050285066159381872
14251717 144 18338794636670648119
15477762 27 18411697733654504287
15757776 16 18411133649534337215
16945 1 18336559286444420144
193761 8 18265617576492259704
20201158 50 18333450958504115187
20645477 70 18338508764085542815
20871998 184 17764316037264473081
21501502 16 18192718834683973272
221490 88 18191873542208085403
2334 1 17761783166374985418
23388829 49 18412265016992426928
23402539 116 18338511933417933726
23419403 2 17465050052221178652
23552423 10 17972051244793601844
23559900 14 16901026692522380246
241688 4 18265337196700314528
257057 1 18192138300797026978
2748010 2 18265897952030812340
6338986 31 18265320721084505947
7364860 26 18270960270768202297
81228 2 17976543814528413609

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
4.75
2.7
0.71
4.71
0.93
-0.01
-2.96
0.86
-0.89
0.02
0.14
-0.03
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
561.875

> <PUBCHEM_SHAPE_VOLUME>
145.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045588: N-methyl-1-naphthalen-1-ylmethanamine hydrochloride

Structure for CHEM045588: N-methyl-1-naphthalen-1-ylmethanamine hydrochloride