ContaminantDB: Showing structure for CHEM044439: N-(2-ethylhexyl)naphthalen-2-amine

91816
  -OEChem-10101915473D

44 45  0     1  0  0  0  0  0999 V2000
    0.9210    0.6340    0.1739 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968    1.2054   -0.1803 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8947   -0.0236    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284    0.9133   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684    2.4002    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -1.3291   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653   -2.5203    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    3.7026    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093    0.3877   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862   -3.7636   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424    0.1218    0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    0.3973   -1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -0.1294    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292   -0.1152   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002    0.1498   -1.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229   -0.3944    1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4806   -0.3665   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619   -0.6420    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3899   -0.6280   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    1.4612   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160    0.2225    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285   -0.2082    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    0.0846   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312    1.7880   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850    2.5636    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482    2.1735    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -1.5918   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5676   -1.1757   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.7260    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487   -2.2806    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926    0.5735    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580    3.9384   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265    3.6584   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    4.5278    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805   -3.5972   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607   -4.6042    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142   -4.0474   -0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020    0.1121    1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887    0.5948   -2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132    0.1653   -2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109   -0.4105    2.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -0.3605   -2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6703   -0.8456    2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4324   -0.8207   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  2  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91816

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
115
120
48
71
100
16
129
33
6
98
108
7
140
3
123
23
87
8
77
134
110
78
116
20
13
119
107
138
5
113
139
111
65
121
49
117
42
106
62
58
112
70
114
28
102
26
61
24
29
95
34
67
10
54
85
130
105
50
91
59
89
60
80
109
135
141
64
37
47
81
133
118
14
21
9
19
39
52
66
38
124
68
31
104
25
4
146
75
76
74
15
82
35
12
122
18
45
101
57
125
63
73
144
131
36
72
32
99
88
40
55
90
2
43
127
97
94
96
136
51
93
17
132
22
56
30
92
103
44
145
27
83
41
46
137
86
11
53
128
143
142
79
84
126
69

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.87
11 -0.15
12 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
31 0.4
38 0.15
39 0.15
4 0.37
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 cation
1 1 donor
1 10 hydrophobe
1 8 hydrophobe
5 2 3 5 6 7 hydrophobe
6 13 14 16 17 18 19 rings
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000166A800000001

> <PUBCHEM_MMFF94_ENERGY>
47.2671

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.546

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17775288317623035397
11370993 144 18334862727455671529
114674 6 18186800266951062818
12107183 9 17983588411498001073
12236239 1 17489592311130603692
12553582 1 18271242712925074518
13533116 47 18411140246725254411
13544592 145 17966970517156754435
13583140 156 18127693953182629177
13675066 3 17895471539787901629
13911852 28 18195809562065564478
13914758 101 18200871761281750749
13955234 65 18340485672933094672
14251732 14 15069207626696071747
14866123 147 17616248083607202496
15142526 21 17482820565466455104
15842332 3 17631437029259408724
17844677 252 18411139143135307309
17870717 6 16805610235591011931
1813 80 18130233632159621318
18681886 176 15553608564230063720
193927 3 18263647269135815106
20645477 70 18333445443987549114
21065201 7 16732974319473574669
212916 134 15123788461756250647
2215653 11 17967246477754328551
2255824 54 18271243932674706852
22849339 104 15358281345551750083
23557571 272 17312816091470485421
23559900 14 17385724707349789940
239999 70 17530964726566360288
31174 14 18408602574299894900
341906 21 15123512505717433226
3421961 26 18411416186085063522
345986 75 17917996036199730624
34797466 226 16950571025196109951
46194498 28 17676212377390794254
474 4 17984417718164875824
5309563 4 18123469380644048110
573450 72 16988841683448127087
7970288 3 18196089941826069422

> <PUBCHEM_SHAPE_MULTIPOLES>
386.03
12.17
3.05
1.39
3.54
0.19
-0.12
6.67
1.92
-8.45
0.27
1.51
0.01
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
792.404

> <PUBCHEM_SHAPE_VOLUME>
221.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044439: N-(2-ethylhexyl)naphthalen-2-amine

Structure for CHEM044439: N-(2-ethylhexyl)naphthalen-2-amine