ContaminantDB: Showing structure for CHEM044662: benzyl {5-[N-acetyl(hydroxy)amino]pentyl}carbamate

71329299
  -OEChem-10101915553D

43 43  0     0  0  0  0  0  0999 V2000
   -3.0358   -2.6871    1.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388    1.2047    0.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630   -0.8507   -1.8679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    2.1298   -1.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307   -1.7841   -0.0581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248    2.1249    0.6300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932    0.8027    1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184   -0.1926    1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    1.8229    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -1.0251   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    2.7946    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731   -1.6410   -0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    1.8465   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    0.8557   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616    0.1636   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783   -2.5206   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472    0.9068    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514   -1.2232   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229    0.2631    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269   -1.8670    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4127   -1.1238    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557    0.2643    1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299    1.3319    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4652    0.3462    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459   -0.8485    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708    2.3924    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586    1.3232   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2470   -0.4085   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0636   -1.7464   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2556    3.3641    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296    3.5066   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316    1.8355    1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    1.7611   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431    0.1956   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821   -3.4471    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776   -3.5721   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493   -2.2682    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211   -2.3628   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657    1.9880    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113   -1.8133   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2680    0.8417    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188   -2.9468    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500   -1.6251    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 35  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71329299

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
55
70
93
3
81
99
110
42
10
15
144
57
102
46
105
88
103
17
136
94
39
78
28
45
79
60
135
2
86
82
61
142
128
139
124
118
25
130
43
22
47
34
129
53
143
52
24
56
32
123
65
132
62
75
127
59
90
6
74
109
72
67
68
37
107
35
140
30
13
12
101
115
54
113
27
84
91
38
7
50
97
137
31
41
89
100
95
18
58
111
108
76
26
73
117
8
44
98
66
104
106
1
19
64
119
16
33
29
49
134
36
116
133
48
85
126
14
121
11
9
83
20
138
71
40
87
112
114
125
69
122
51
21
4
23
120
131
63
92
141
80
77
96

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.44
10 0.3
11 0.3
12 0.57
13 0.78
14 0.42
15 -0.14
16 0.06
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 -0.15
3 -0.57
32 0.37
35 0.4
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.32
6 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 6 donor
6 15 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0440661300000005

> <PUBCHEM_MMFF94_ENERGY>
29.4632

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11014199 57 17909265024764775934
12422481 6 18197508332793464579
12597179 24 17319286507411273901
12633257 1 16916512565719609539
13551218 46 18339929225206796291
14251751 93 18337390426919354049
14251764 30 16371014043875209123
15003188 33 10737279118284849472
17977361 122 18411700997850579303
1813 80 17676213472111653820
19377110 9 18261668260312857128
20261772 1 18410862018954686114
21673915 165 18410573968467525826
339767 52 18335695061461826715
3459 110 17201899613618868968
5104073 3 18268411483631918426
7064713 232 18129672889223362617

> <PUBCHEM_SHAPE_MULTIPOLES>
398.73
11.37
3.12
1.26
10
0.08
0.21
3.1
-4.39
-2.41
0.09
-0.58
0.02
-0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
795.456

> <PUBCHEM_SHAPE_VOLUME>
234.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044662: benzyl {5-[N-acetyl(hydroxy)amino]pentyl}carbamate

Structure for CHEM044662: benzyl {5-[N-acetyl(hydroxy)amino]pentyl}carbamate