ContaminantDB: Showing structure for CHEM063635: Benzenamine, 3-ethoxy-N,N-diethyl-4-nitroso-

109134
  -OEChem-09212615413D

34 34  0     0  0  0  0  0  0999 V2000
   -2.3013    1.1731   -0.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791   -2.6645   -0.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    0.0669    0.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076   -1.4729    0.1727 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915   -0.3174    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -0.8965    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156    1.4271   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067    0.6168   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -1.6322    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    0.2361   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8110   -1.6054   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646    2.2833    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -1.0788    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929   -2.0129    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436    2.3193    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    3.5581   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731   -0.3644    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -1.5986    1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    1.4259   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    1.8740   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128    1.6483   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731   -2.4103    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   -2.1824   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -0.8934   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344   -2.2968   -0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    2.3568    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646    1.8736    1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    3.2972    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -3.0450    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456    2.3653    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277    2.2631    1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749    4.4606    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119    3.5344   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330    3.6245   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  2  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 13  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  2  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
109134

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
9
12
8
22
23
24
15
6
14
10
17
18
20
4
16
21
11
13
1
7
19
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.08
13 0.3
14 -0.15
15 0.28
2 -0.16
21 0.15
22 0.15
29 0.15
3 -0.84
4 -0.14
5 0.1
6 0.37
7 0.37
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 cation
6 5 8 9 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0001AA4E00000003

> <PUBCHEM_MMFF94_ENERGY>
57.5314

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412542124240631152
10922523 26 18202283572244204110
10967382 1 17905327677561117066
13140716 1 18409726236127921384
14178342 30 18263625300251411714
14648413 74 18413387627444866352
15375462 6 18268994361389690622
15442244 35 18335980874904242778
16945 1 18265044734933327859
19049666 15 18413669119464328704
19591789 44 17473267574166719246
19973954 147 18410855486235796576
20304884 271 18340201882399396265
20510252 161 18339359772466972313
20871999 31 18337125466714765678
21501502 16 18408890650456502188
21524375 3 18044941156196399153
21618674 68 18196653114736793268
22802520 49 18343584040459319308
2334 1 18336545014183842292
23402539 116 18124583438776643598
23557571 272 18263924500183242470
23558518 356 18333453153163545840
23559900 14 18340199786819209740
25 1 17904482904823212172
2748010 2 18408318916999581052
3084891 72 17692810385421470838
350125 39 18409456859878871952
45790113 53 18273218616333813582
6049 1 18272937128582704464
7364860 26 18199753708079593802
74978 22 18339079281280378224
7832392 63 18266736870802301874
81228 2 18188494691208968761

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
5.92
3.57
0.79
2.68
1.57
0
-0.01
-0.62
-2.7
0.1
0.35
0.12
0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
621.489

> <PUBCHEM_SHAPE_VOLUME>
181.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM063635: Benzenamine, 3-ethoxy-N,N-diethyl-4-nitroso-

Structure for CHEM063635: Benzenamine, 3-ethoxy-N,N-diethyl-4-nitroso-