ContaminantDB: Showing structure for CHEM016249: N-Butyl-N'-nitro-N-nitrosoguanidine

25592
  -OEChem-10091911243D

24 23  0     0  0  0  0  0  0999 V2000
   -1.7975    2.7096    0.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089   -1.5944    1.0186 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4365   -0.8824   -0.9427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148    1.1084   -0.1914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387    2.3648    0.2703 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880    1.4820    0.6684 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130   -0.6232   -0.3174 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723   -1.0413   -0.0666 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0616   -0.5642    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    0.2197   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -1.4878   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530   -2.2978    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052    0.6067    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    0.1257    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -1.1576    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -0.4675   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623    0.7971   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812   -2.1741   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950   -0.8961   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807   -2.9500    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -2.9266    1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957   -1.6420    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362    2.4302    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    1.2106    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  3  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
25592

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
127
234
180
41
28
238
204
134
233
231
208
19
225
26
12
141
105
48
154
71
217
138
95
183
213
59
124
242
235
202
79
184
144
145
179
232
228
239
91
140
181
243
117
155
17
108
216
222
215
39
209
146
203
192
84
131
30
200
223
64
24
193
164
67
152
109
194
63
205
68
120
214
118
114
185
157
23
119
240
20
100
8
89
98
65
198
76
149
182
199
123
165
220
168
187
60
190
82
49
121
158
241
186
52
136
13
195
58
236
218
5
29
125
150
78
227
245
207
171
173
126
87
230
107
212
96
46
99
151
137
18
77
162
80
166
210
175
201
15
54
172
244
11
102
229
178
75
169
104
81
42
197
38
110
55
132
133
170
142
111
97
147
159
189
57
163
115
34
61
32
21
129
62
122
85
7
88
226
70
16
51
37
161
14
128
3
6
72
36
35
130
174
156
106
74
191
116
22
94
177
73
56
211
237
50
188
101
224
148
92
135
53
27
143
2
153
9
83
113
219
86
10
221
40
93
167
139
43
103
160
66
206
31
4
90
33
44
45
47
112
176
196
69

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.16
10 0.37
13 0.55
2 -0.52
23 0.4
24 0.4
3 -0.52
4 -0.25
6 -0.85
7 -0.5
8 1.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 6 donor
4 4 6 7 13 cation

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000063F800000001

> <PUBCHEM_MMFF94_ENERGY>
30.7796

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.459

> <PUBCHEM_SHAPE_FINGERPRINT>
14252887 29 18199192964922010067
161256 15 18271525398528615868
19766037 51 18188503478733382607
20645477 70 18268983366579816559
20711985 365 18410008810869337253
20871998 184 18130505236742251639
20871998 22 18338797943774224049
23500284 5 18334573508357663483
23526113 38 18047435033478480173
23552423 10 18333733520023227172
2748010 2 18341597244322674437
81228 2 18340483340517952129
94968 8 18190183562486475443

> <PUBCHEM_SHAPE_MULTIPOLES>
225.02
5.77
2.68
0.85
1.95
1.62
0.02
-5.25
-0.34
0.65
-0.45
-0.15
-0.21
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
424.771

> <PUBCHEM_SHAPE_VOLUME>
138.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016249: N-Butyl-N'-nitro-N-nitrosoguanidine

Structure for CHEM016249: N-Butyl-N'-nitro-N-nitrosoguanidine