ContaminantDB: Showing structure for CHEM043505: Methyl neodecanamide

213036
  -OEChem-10101915063D

36 35  0     0  0  0  0  0  0999 V2000
   -1.2077    0.7162    1.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997    0.1294   -0.1571 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    0.2321   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    0.5583    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   -1.2239   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301    1.2366   -1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    0.3962    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778    0.4137   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147   -2.3473    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350    2.7119   -1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928    0.6867    0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530   -3.7097   -0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135    0.1999    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    1.5730    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -0.0905    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193   -1.4166   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153   -1.3081   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364    1.0226   -2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    1.0857   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    1.1126   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153   -0.5973   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -2.2044    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6863   -2.3404    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633    3.3226   -2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780    2.9212   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8863    3.0453   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516   -0.0188    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    1.7022    1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691    0.5832    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668   -3.7626   -1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -3.9154   -1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   -4.4980    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601   -0.0989   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606   -0.0191    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613   -0.5243   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047    1.2092    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
213036

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
13 0.3
2 -0.73
3 0.06
33 0.37
7 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0003402C00000001

> <PUBCHEM_MMFF94_ENERGY>
17.9558

> <PUBCHEM_FEATURE_SELFOVERLAP>
48.884

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334016098822214061
10756046 70 17896605183256768988
12138202 78 18048311150497412039
12423570 1 9691159508048125237
13024252 1 15647596909535988312
13380536 167 17615697670383561380
14943834 7 17541666453031979788
14993402 34 18262804084960374804
15001771 113 17543059538764996046
15207287 21 17894631465648922267
15219459 52 18191309488014896452
15502708 68 18341611460553654250
161256 15 18048886199315807343
16945 1 17203612605063015664
20511035 2 17389121215027863189
20871998 184 18115854244502914628
21501502 16 17830735348528477636
22344851 12 14458851310072107421
23419403 2 16976134408585917667
2748010 2 17899984833235385701
3250762 1 17759516668977738404
53812654 72 18048583013421807828
68250623 7 17318146360569752528
68419 9 17542525167407898420
81228 2 17906427155304395698

> <PUBCHEM_SHAPE_MULTIPOLES>
256.68
4.14
3.11
1.28
0.39
3.3
-0.03
-1.47
-1.93
0.29
1.29
-0.02
-0.5
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.327

> <PUBCHEM_SHAPE_VOLUME>
163.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043505: Methyl neodecanamide

Structure for CHEM043505: Methyl neodecanamide