ContaminantDB: Showing structure for CHEM043297: 5-amino-2-chlorobenzoic acid 1-allyloxycarbonyl-1-methyl-ethyl ester

10968509
  -OEChem-10101915003D

36 36  0     0  0  0  0  0  0999 V2000
    1.3007   -2.7624    0.5854 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1554    1.0869    0.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    0.3548    0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573   -0.6063    1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1917   -0.5591   -1.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    1.5602   -0.6445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124    1.4660    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392    2.6050    1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    1.9170   -1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    0.2874    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338    0.0561   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -0.2416   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    0.7748   -0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025   -1.4840    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    0.5381   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052   -0.7235    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -1.7206    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866   -0.7095    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4567   -0.4965   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9249   -1.3431   -1.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    2.9388    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974    3.4614    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819    2.2913    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    2.5352   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    2.5195   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609    1.0975   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    1.7457   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282   -1.6713    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491   -0.7445    1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366   -2.6874    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7494   -0.9062    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0155    0.4129   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1552    1.3892   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    2.4654   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8430   -1.1214   -1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4064   -2.2646   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 15  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10968509

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
97
143
107
103
38
138
109
93
113
37
79
55
71
150
98
12
144
43
151
39
47
110
162
114
153
131
56
106
160
14
27
49
23
116
8
126
45
81
52
30
128
133
80
41
115
72
132
59
121
158
120
46
163
73
68
142
156
58
11
4
100
147
61
125
159
108
78
136
104
26
29
161
118
102
19
77
127
62
15
99
105
28
91
74
63
82
129
117
146
130
137
141
84
135
145
89
67
3
34
85
7
88
76
149
6
2
64
112
48
154
44
155
65
134
119
22
90
66
95
124
123
75
10
101
87
140
36
51
69
20
9
152
33
40
21
32
17
86
35
16
25
54
94
122
18
164
70
96
50
92
111
31
5
57
24
60
148
13
83
139
53
42
157

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 0.66
11 0.63
12 0.09
13 -0.15
14 0.18
15 0.1
16 0.42
17 -0.15
18 -0.15
19 -0.29
2 -0.43
20 -0.3
27 0.15
3 -0.43
30 0.15
31 0.15
32 0.15
33 0.4
34 0.4
35 0.15
36 0.15
4 -0.57
5 -0.57
6 -0.9
7 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 20 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 7 8 9 hydrophobe
6 12 13 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
00A75DBD00000001

> <PUBCHEM_MMFF94_ENERGY>
62.0325

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18260548947909595038
10354089 29 10375870796668843935
10366900 7 18410020948457439600
10447042 23 18335696148152232791
11045977 3 13110959851648501511
11458722 120 8358265834212516206
12011746 2 18113908164977696494
12236239 1 18273497874838036478
12403260 363 18262797363826952522
12916754 54 18338238137763269748
13177829 73 12035715510385760623
13533116 47 18260825973722388418
13544653 18 18410580591417904913
14289901 80 18268435642047446112
14787075 74 18413108385249697898
15183329 4 18339347597395023365
15375358 24 17603310353315487107
17492 89 18198342844929008438
17834072 14 17821732723577255215
18222031 100 17632571682594332685
200 152 18411135823088170461
20028762 73 18341607067288349094
20645477 70 18261109630489809006
21267235 1 18339933627912258494
23402539 116 18334012766354847389
23559900 14 18040720315572227288
23598288 3 17916300529140527589
23622692 118 18118111485977048818
2838139 119 12613020722380266999
2871803 45 18260829276119650594
312423 11 18269567043876031254
314194 84 18342176700347279395
347723 3 15574428813381263941
351380 3 17989201582125795127
439807 62 18193832868483524735
465052 167 17988926708107467599
474229 33 18408608088848154682
5104073 3 18335144133517824728
5283173 99 17677039149699748213
5486654 2 18338803419825923582
57003041 33 18260270775836503708
6913067 236 18187353355195075428
9709674 26 18189345571332872754

> <PUBCHEM_SHAPE_MULTIPOLES>
385
11.14
2.38
1.12
6.2
0.04
-0.05
-3.33
3.15
-0.36
-0.45
0.85
0.16
-1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
790.653

> <PUBCHEM_SHAPE_VOLUME>
221.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043297: 5-amino-2-chlorobenzoic acid 1-allyloxycarbonyl-1-methyl-ethyl ester

Structure for CHEM043297: 5-amino-2-chlorobenzoic acid 1-allyloxycarbonyl-1-methyl-ethyl ester