ContaminantDB: Showing structure for CHEM009391: Octanamide, N,N-dimethyl-

14240
  -OEChem-10091909513D

33 32  0     0  0  0  0  0  0999 V2000
    2.4925   -1.6396    0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    0.3002   -0.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    0.4009    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399   -0.4556   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -0.4227    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979    0.4160   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    0.4329    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0658   -0.4378   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568   -0.4075    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3181    0.4239   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627   -0.3675   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155    1.7569   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    1.0511    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    1.0596   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235   -1.0862   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591   -1.1264    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190   -1.0524    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -1.1075   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867    1.0753   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009    1.0595    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    1.0681   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024    1.0619    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729   -1.1103    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0809   -1.0653   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2125   -0.2067   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3494    1.0391    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3580    1.0883   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449   -1.4539   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358   -0.0708    0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5935   -0.0626   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435    2.0852   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831    2.0767    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466    2.2521    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14240

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
77
15
86
53
90
56
63
78
5
38
92
58
45
85
20
28
6
71
12
36
4
89
61
19
59
7
80
67
70
3
48
17
88
76
68
79
37
91
72
35
2
87
54
9
73
11
64
40
21
27
66
22
25
8
43
83
14
65
60
41
50
32
18
75
10
33
57
23
49
51
52
31
62
47
16
46
29
69
30
34
13
93
44
39
74
26
42
84
81
24
55
82

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
11 0.3
12 0.3
2 -0.66
7 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000037A000000001

> <PUBCHEM_MMFF94_ENERGY>
10.2034

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.31

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18260550060685712089
114248 4 18261110781646065171
12815109 37 18341894091271887985
13081056 2 18334573546785528764
13533116 47 17023172787063346240
14123238 8 18040715870486433943
1420 363 18041003942601613099
14251718 22 18410572916416848387
15242433 33 18272369780593484055
17834072 33 18271804661723470903
17834076 25 18410293609696924279
20279233 1 17894920619700253491
20621476 66 18129669574580028049
20645477 70 18339924801227295390
20719005 15 18410855460128161793
22485316 2 18410291419833555847
23402539 116 18201714064244681701
23402655 69 18343020012231561079
23532345 1 18335987536029097898
23557571 272 17167859721090712879
300161 21 18201711860673322471
4047638 21 18187364354948938984
42788 4 18410573990079466629
449060 50 18335138713147426373
522135 26 18272369763297329782
5374978 207 18187077351959175264
8209 1 18410856555344822301

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
13.8
1.18
0.6
11.93
0.14
0
1.38
0.27
-1.29
0
0.05
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
426.789

> <PUBCHEM_SHAPE_VOLUME>
152.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009391: Octanamide, N,N-dimethyl-

Structure for CHEM009391: Octanamide, N,N-dimethyl-