ContaminantDB: Showing structure for CHEM061534: N'-Hydroxy-2-(1-naphthyl)ethanimidamide

2737029
  -OEChem-09202602263D

27 28  0     0  0  0  0  0  0999 V2000
    3.4770   -1.5723    1.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498    0.9167    0.3416 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292   -1.3301    0.1668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588   -0.0770   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997    0.8057   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353    0.4194    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720    0.3469   -1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    2.1585   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756   -1.4414   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186    1.7837    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938   -0.4632    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    2.6465    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   -2.3039   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941   -1.8158    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428   -0.0737   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    1.1664   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -0.4543   -1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    2.8472   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952   -1.8856   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    2.1871    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075   -0.1035    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348    3.6996    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608   -3.3571   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201   -2.4878    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    0.7124    1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    1.8759    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3608   -2.5254    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 27  1  0  0  0  0
  2 15  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 15  2  3  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  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2737029

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
11
5
2
8
9
14
6
13
4
3
10
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.34
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.44
18 0.15
19 0.15
2 -0.85
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
27 0.4
3 -0.51
5 -0.14
7 0.2
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 anion
1 2 donor
3 2 3 15 cation
6 4 5 6 8 10 12 rings
6 4 6 9 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0029C38500000001

> <PUBCHEM_MMFF94_ENERGY>
46.3047

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18271803561990635167
11578080 2 17895737591458458068
12202030 40 16591405789554200851
12251169 10 18339357453569611178
12382932 28 18342179985411328042
12553582 1 18267593579117731183
13380535 76 17978793407203850429
15076042 46 18339925900722462174
15375462 189 18190470534888969131
16945 1 18341349845880058885
17804303 29 18196944262243936486
193761 8 17619082633500376701
19930374 2 17755302271041926493
20361792 2 16660648401949340526
20510252 161 18130234761119016977
20559304 39 18194413418104154847
20645477 70 17479746352551394415
20653085 51 10447933896791385916
20871998 184 18201723946283934887
21650355 55 18339069402797783256
22112679 90 17199110264209190615
22445834 79 18261112941819644202
232386 152 18266469873886007374
2334 1 18196671596250106349
23388829 49 18268429225023570125
23402539 116 18200865193939028381
23419403 2 17127850795602012561
23463225 33 18408891749651742391
23500284 5 18334294279353352099
23552423 10 17761783162275190613
23559900 14 18200606808680283420
23598294 1 18340215110945861608
257057 1 18268982271061949167
2748010 2 17835829420808224565
34934 24 18340204223251290861
4072396 5 18339084766444199961
427121 178 16266067690671097505
53812654 25 18128543854206431253
5706482 22 18052811456011492929
58807428 26 17834403319635152481
6338986 31 18269546316221676463
7097593 13 18045774590532262802
7364860 26 17695916913675948997
81228 2 18341347612412792149
90316 7 18410579465767533161

> <PUBCHEM_SHAPE_MULTIPOLES>
292.86
4.88
2.73
0.92
2.77
0.66
-0.03
-2.26
1.44
-0.96
0.25
0.36
-0.11
-0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
634.114

> <PUBCHEM_SHAPE_VOLUME>
159.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM061534: N'-Hydroxy-2-(1-naphthyl)ethanimidamide

Structure for CHEM061534: N'-Hydroxy-2-(1-naphthyl)ethanimidamide