ECMDB: Showing structure for #

24798686
  -OEChem-10081916313D

39 38  0     1  0  0  0  0  0999 V2000
   -0.4189    2.4938    0.1045 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.9787    1.8856    0.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339    1.2016   -0.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185   -1.5195   -0.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    3.0830   -1.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    3.4906    1.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7892   -1.3241   -0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428   -2.8949    1.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307   -0.8265   -0.1024 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6498    0.1655    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672   -1.8172   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219   -1.5764    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840   -0.0783   -1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    0.9317   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -0.7769    0.2950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7556    0.3726    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407   -0.2665   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   -2.5439   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    0.8396    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192   -0.3894    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803   -1.3301   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288   -2.2339    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603   -2.6157   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626   -2.1027    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720   -2.2892    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080   -0.8493    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911    0.2654   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7255    0.7565   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8933   -0.7753   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549    0.2752   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    1.5058   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199   -1.4189    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283    0.9707    1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662   -0.0164    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3145    0.5476    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099    0.0722   -1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240    3.6326   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5688   -0.9684   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456   -3.0355   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 37  1  0  0  0  0
  7 17  1  0  0  0  0
  7 38  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 39  1  0  0  0  0
M  CHG  1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
24798686

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
10
75
157
106
71
140
84
56
136
69
117
64
112
190
41
98
13
120
3
34
141
78
137
74
110
122
175
126
99
86
113
156
124
100
77
16
90
129
36
108
176
184
115
105
17
32
133
66
183
151
170
80
42
15
135
62
31
14
23
2
65
182
144
67
57
58
60
160
92
79
72
119
8
46
185
188
111
83
47
130
114
35
103
96
68
116
24
107
181
44
178
167
148
12
159
81
168
162
109
39
145
118
87
179
45
59
174
76
38
134
88
104
53
154
173
165
153
85
89
177
101
61
125
19
169
150
171
4
28
22
127
55
97
11
95
70
180
189
91
94
121
6
143
152
20
51
82
33
123
9
142
128
164
186
29
149
7
63
155
132
27
49
30
40
26
138
163
147
187
37
50
18
158
73
139
43
54
25
146
21
93
166
48
161
131
102
172
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.51
10 0.5
11 0.5
12 0.5
13 0.5
14 0.28
15 0.28
16 0.28
17 0.28
18 0.66
2 -0.55
3 -0.55
37 0.5
38 0.4
39 0.06
4 -0.43
5 -0.77
6 -0.7
7 -0.68
8 -0.57
9 -1.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
017A65DE00000001

> <PUBCHEM_MMFF94_ENERGY>
24.9025

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.458

> <PUBCHEM_SHAPE_FINGERPRINT>
11322862 65 17981334378100978180
12553582 1 18339938081429087760
12788726 201 18340494382720543328
14178342 30 17981881952677901104
14251705 54 17833837444609009890
16752209 62 18262789662359876905
20645477 70 18120647187650209341
20871999 31 18408325462482527412
21634736 98 18334868255199796748
23402539 116 18340759360506453855
23557571 272 18272090475076424136
23558518 356 18050013194476538814
7364860 26 17981043329721305409
81228 2 18337959999839173680
9709674 26 17978505670064829219

> <PUBCHEM_SHAPE_MULTIPOLES>
328.21
7.48
3.7
1.07
2.26
1.88
-0.06
-4.61
-0.97
-1.52
0.28
0.37
0.17
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
604.827

> <PUBCHEM_SHAPE_VOLUME>
209.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xb0152f9c>