ContaminantDB: Showing structure for CHEM008023: 2-(1-naphthyl)acetamide

6861
  -OEChem-09042104503D

25 26  0     0  0  0  0  0  0999 V2000
    2.5236    0.2191    1.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569    1.0925   -0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277    0.1536   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -0.5942   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146   -0.5158    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272    0.0509   -0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341   -1.9820   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418    1.5510   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7005   -1.9132    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806    0.2319    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331   -2.6403    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    2.2780   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764    1.6197    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039    0.4488    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5084   -0.6584   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    0.9073   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346   -2.5649   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402    2.1214   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011   -2.4487    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043   -0.2617    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -3.7206    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064    3.3589   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846    2.1864    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    1.2696   -1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365    1.4131    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  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 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6861

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
9
7
3
2
10
4
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.57
17 0.15
18 0.15
19 0.15
2 -0.8
20 0.15
21 0.15
22 0.15
23 0.15
24 0.37
25 0.37
4 -0.14
6 0.2
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
6 3 4 5 7 9 11 rings
6 3 5 8 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00001ACD00000001

> <PUBCHEM_MMFF94_ENERGY>
40.4535

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
12382932 28 18409173207575054553
12423570 1 11884074113251025743
13140716 1 18050016776911429891
13380535 76 18339077094946962775
13764800 53 18411989065232902360
14420673 8 18192703450845245594
14614273 12 18261387802625886093
14648413 74 17616536159927567393
15076042 46 18334565846225522258
15669948 3 18336543936357911214
15775835 57 18408604755847778400
15852999 172 17824525388849470317
16945 1 18409458002682836735
17846911 113 18411695478627849297
20510252 161 18342183309642116952
20525323 117 18411132558649320559
20871998 184 18269281320907912399
21501502 16 18341044099747941119
21524375 3 18271518698094732590
23236772 104 17895191181365278168
2334 1 17762064637156936125
23388829 49 16759713651855151335
23402539 116 18198897188142196823
23419403 2 16911691332150197667
23493267 7 17315667064933464387
23559900 14 18200046066851586462
23598294 1 18335415833027409578
27216 239 17342345795843810720
2748010 2 18119826724326869183
305870 269 18191865630492658570
3071541 236 18260542355398695715
5255222 1 17397556307458596165
53812653 166 18343305829657779769
54338 74 18120080930176539119
5706482 22 18339065021651455963
6333449 129 18412826910425955093
7097593 13 18115567289559105506
7364860 26 17837773326832142319
77492 1 17531529901127919476
81228 2 18268151052987817467

> <PUBCHEM_SHAPE_MULTIPOLES>
277.26
4.68
2.58
0.84
2.88
0.98
-0.11
-2.63
-0.77
-1.12
0.09
0.38
-0.04
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
603.36

> <PUBCHEM_SHAPE_VOLUME>
151.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008023: 2-(1-naphthyl)acetamide

Structure for CHEM008023: 2-(1-naphthyl)acetamide