ContaminantDB: Showing structure for CHEM027666: 4-Coumaroylputrescine

131751428
  -OEChem-09042105253D

35 35  0     0  0  0  0  0  0999 V2000
    0.0721   -2.0151    1.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975    2.8574    0.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192   -1.8940    0.0389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8403    2.8377   -1.3246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201    0.0697    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844    0.7206   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -1.4513    1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153    2.2418   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765   -2.1409    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -2.5896   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -0.6338   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -1.8740   -1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055   -0.5661   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    0.4721   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779    0.6071    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231    1.6454   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366    1.7129    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5131    0.3386    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    0.4706    1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    0.4779   -0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2534    0.2927   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508   -1.8681    2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284   -1.8647    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1383    2.5006    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514    2.6757    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745   -2.0250   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718    3.8402   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7486    2.4612   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -3.4766   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -2.2143   -2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724   -1.4203   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.4486   -1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6019    0.6536    0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583    2.5007    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834    3.5178    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 17  1  0  0  0  0
  2 35  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751428

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
36
12
57
67
8
97
91
47
17
53
94
44
14
1
19
88
23
60
89
84
81
70
93
46
95
86
65
80
21
30
31
25
56
79
40
83
20
66
15
90
42
92
4
16
72
3
78
52
5
69
28
18
7
22
39
9
87
48
49
77
13
32
29
75
63
68
85
6
96
33
61
58
24
59
73
50
27
76
64
54
71
35
10
41
51
11
38
37
55
26
34
82
74
43
62
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 -0.14
11 0.03
12 -0.18
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
2 -0.53
26 0.37
27 0.36
28 0.36
29 0.15
3 -0.73
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.45
4 -0.99
7 0.3
8 0.27
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
6 11 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
7

> <PUBCHEM_CONFORMER_ID>
07DA5E0400000002

> <PUBCHEM_MMFF94_ENERGY>
29.0916

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
11221954 11 18411141346205175013
11370993 70 18411974758913376873
12077114 3 18336266829030670219
12892183 10 17969220204157890106
13294875 104 17970628476404894835
13464514 151 18194405489583853391
14251732 17 18263073336681538120
14957384 54 18337657694376384208
17093844 170 17827075104305846229
18186145 218 18059028232030446026
18219364 16 18193014646377640833
21524375 3 18341058513737593707
23402539 116 17696751434433147911
238 59 18197197180046458261
2748010 2 18269011893166605086
2803657 2 17186172967867323425
3187 122 17896894338294452553
3524813 1 18263371308749179277
43658 37 18264762174126651877
539174 4 16807260670751877178
5939293 188 18123184593792962067
8050 44 18341339941690761987
9862522 239 18127680750542994392

> <PUBCHEM_SHAPE_MULTIPOLES>
328.15
6.68
3.54
1.22
2.93
0.62
0.02
5.36
-0.24
0.75
0.26
0.36
-0.16
2.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.438

> <PUBCHEM_SHAPE_VOLUME>
190.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027666: 4-Coumaroylputrescine

Structure for CHEM027666: 4-Coumaroylputrescine