ContaminantDB: Showing structure for CHEM064431: Acetamide, N-(2-hydroxy-1-naphthalenyl)-

67035
  -OEChem-09222611353D

26 27  0     0  0  0  0  0  0999 V2000
    1.9045   -2.3797   -0.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    0.9397    1.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    0.3587   -0.6245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839    0.2398   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208   -0.5473    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -0.3844   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945   -1.7646   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736   -1.9352    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311    1.6276   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714    0.0768    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234   -2.5386    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814    2.2309   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994    1.4571    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    0.9534    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7263    1.6661   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339   -2.5597    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    2.2698   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9589   -0.5084    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386   -3.6148    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    0.5231   -1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    3.3053   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724    1.9274    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940   -3.3352   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517    0.9667   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370    2.0726    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    2.4871   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  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  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67035

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.57
15 0.06
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.37
21 0.15
22 0.15
23 0.45
3 -0.55
6 0.12
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 3 donor
6 4 5 6 7 8 11 rings
6 4 5 9 10 12 13 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
000105DB00000001

> <PUBCHEM_MMFF94_ENERGY>
64.8501

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.403

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18264772051987060141
10967382 1 18410015420554993373
12382932 28 18336269028270067329
13140716 1 18264497178670274907
13294875 104 15727538835353621285
13380535 21 18340779164568662726
13380535 76 18410569578573203175
14250199 8 18124872353116700501
14420673 8 18264476314357890074
14614273 12 18333724732630766717
14648413 74 17976541607120951481
15669948 3 18191864733108237740
16945 1 18337677532793387791
193761 8 18410014299558291407
20510252 161 18197786715430528344
20511035 2 18263938660754201599
20871998 184 18266466601242357079
21501502 16 18412539881993460967
21524375 3 18342451530407923574
2334 1 18409731720927511757
23402539 116 18126277782285519495
23419403 2 15389434598532773520
23559900 14 18272942648423074500
23598294 1 18191299592673964736
2748010 2 18263936457752080559
3071541 236 18188198926965819523
350125 39 18193567670345369925
43471831 8 18334853965464178106
53812653 166 18343024401714751697
7097593 13 17970040337021716234
7364860 26 18126284134125152255
77492 1 17459746124177183412
81228 2 17622432166514589282

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
4.99
2.86
0.79
2.19
1.13
-0.16
-3.14
-0.37
-0.22
0.14
0.37
-0.13
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
634.025

> <PUBCHEM_SHAPE_VOLUME>
159.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM064431: Acetamide, N-(2-hydroxy-1-naphthalenyl)-

Structure for CHEM064431: Acetamide, N-(2-hydroxy-1-naphthalenyl)-