ContaminantDB: Showing structure for CHEM015730: N-Ethyl-1-aminonaphthalene

67043
  -OEChem-10091910593D

26 27  0     0  0  0  0  0  0999 V2000
    2.0058    0.6210    0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282    0.2496    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859   -0.2460    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -0.6612   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283   -1.6199    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    1.6292    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487   -2.0408   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504    0.1431    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254   -0.1655   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632   -2.5156   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    2.1040    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681    1.2084   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420    1.2939   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    1.6201    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271   -2.0448    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930    2.3797    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -0.4517    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416   -0.4836   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -2.7592   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6734   -0.8473   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518   -3.5853   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932    3.1733    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891    1.5787   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033    1.9079   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159    1.9433    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687    0.9150   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1 14  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  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67043

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.87
10 -0.15
11 -0.15
12 -0.15
14 0.4
15 0.15
16 0.15
19 0.15
20 0.15
21 0.15
22 0.15
23 0.15
3 0.1
5 -0.15
6 -0.15
7 -0.15
8 0.37
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
6 2 3 4 5 7 10 rings
6 2 4 6 9 11 12 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>
000105E300000001

> <PUBCHEM_MMFF94_ENERGY>
46.3705

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18265895761360322460
10967382 1 18338516339573935137
12346645 44 18410856529701775064
13024252 1 12685079406674658279
13140716 1 18050013486765956179
13380535 76 18410853222503253422
14325111 11 18410573964051277952
14614273 12 18260823757265978133
14648413 74 17688874137962445153
14897335 6 18410569552961544510
15042514 8 18265054823922958202
15669948 3 18338792442084745618
15775835 57 18341334405077036265
16945 1 18410854382328838275
17846911 113 18411975866914485152
18186145 218 18201730500826203220
193761 8 18194683661847134631
20510252 161 18342462585769677952
20645477 56 18411702127722630600
20871998 184 18199192964927349887
21501502 16 18267859480690336243
21524375 3 18340481179991029770
2334 1 17689999354826874339
23402539 116 18270673302744812567
23463225 33 18261950731157120714
23552423 10 18049721811368647583
23557571 272 18055086599410411980
23559900 14 18272653468227392740
2748010 2 18265341603389351615
305870 269 18262235500104799906
3071541 12 17980204088879808270
43471831 8 18334854996003193090
528886 8 18411131437736709267
53812653 166 18343299253862428609
54173680 148 18192996156206210866
6333449 129 18340485659404432192
7364860 26 18053664668323704998
81228 2 18050837016406152722

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
5.4
2.51
0.61
5.32
0.84
0
-3.26
0.02
-0.65
0
-0.01
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.341

> <PUBCHEM_SHAPE_VOLUME>
144.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015730: N-Ethyl-1-aminonaphthalene

Structure for CHEM015730: N-Ethyl-1-aminonaphthalene