ContaminantDB: Showing structure for CHEM027195: 4-Amino-2-methyl-1-naphthol

6754
  -OEChem-09042104583D

24 25  0     0  0  0  0  0  0999 V2000
   -1.4335   -2.3658   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189    3.0230    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110   -0.7062    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764    0.6612    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362   -0.0668   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    1.6409   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769    1.2778   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -1.6859    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372    1.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845   -0.4320    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -1.3229    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236    0.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456    2.0476   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0958   -2.7492   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797    2.0385   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291   -1.0152    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308    0.4523   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295   -1.0197   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332   -2.0900   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    0.3029   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    3.6973   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307    3.3621   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -2.9034    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 24  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6754

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.15
11 0.14
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
2 -0.9
20 0.15
21 0.15
22 0.4
23 0.4
24 0.45
5 -0.14
6 0.08
7 0.1
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
00001A6200000001

> <PUBCHEM_MMFF94_ENERGY>
53.7382

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338516442668974502
11206711 2 18193279593935100652
11471102 20 18410006663459373375
12032990 46 18410300198324806683
12382932 28 18339920510628261202
12423570 1 17763483728347438665
12524768 44 18342462529819266182
13140716 1 18050568748559391953
14648413 74 18047752886522265113
16945 1 18410574015237366692
17844478 74 17968104109687393681
193761 8 17689998255278466215
20201158 50 18408884044385591131
20510252 161 18199746951547651816
20588541 1 18411420634901159107
20871998 184 18129095636891539598
21501502 16 18267026046634184272
2334 1 18050568740000975502
23402539 116 18271230651928868071
23463225 33 18409450271409355426
23552423 10 18048597324178861407
23559900 14 18270964523930622054
241688 4 18338235959856297721
2748010 2 18338515214482570205
5084963 1 17986385594722070946
528886 8 18411695530130481706
53812653 166 18198902711269445432
7364860 26 18053383485336179145

> <PUBCHEM_SHAPE_MULTIPOLES>
256.68
4.17
2.45
0.6
0.26
0.85
0
-1.11
0
0.22
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
564.64

> <PUBCHEM_SHAPE_VOLUME>
140.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027195: 4-Amino-2-methyl-1-naphthol

Structure for CHEM027195: 4-Amino-2-methyl-1-naphthol