ContaminantDB: Showing structure for CHEM045155: 7-But-2-ynyl-8-[(R)-3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-piperidin-1-yl]-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione

59522528
  -OEChem-10101916113D

75 81  0     1  0  0  0  0  0999 V2000
    5.0575    1.4913    2.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5597   -0.6793   -1.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -1.0624    2.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995   -2.9249   -1.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880   -2.3037    0.2953 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684    0.0778    0.2303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637   -1.8147    0.9429 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956   -2.8284   -1.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954   -2.9447   -1.5966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -1.9876    0.0897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2421    0.2828   -0.8801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6086    0.4844    1.4931 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474   -1.0083    0.7106 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0398   -2.3156    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9776   -1.1449   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558   -3.4599    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972   -3.5887    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -2.3394    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    0.1177   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3817    1.1940    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185   -1.9831    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302    2.0222    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    1.3714   -1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311   -2.6049   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718   -1.2006    2.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -1.6212    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8234    3.2419    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1304    1.9061   -2.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187   -2.6430   -1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9919   -1.6572    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434   -3.6065   -2.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7414    3.1413   -1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5897    3.8026   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935    0.2646    2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3021   -0.1984    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297    1.4629    2.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5185    1.5887   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8797    1.7882    1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8528    2.4075    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512    2.9216    2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4811    2.1729   -2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2209    2.5477    2.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1398    3.7716   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7653    3.5287   -2.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0951    4.3292   -1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439   -0.7774    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -2.2169    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321   -2.5664   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871   -0.2238   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -1.2658   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711   -3.2822    2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.4004    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -3.9137   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -4.3609    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122   -1.6015    2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -1.5187    2.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2471    1.3983   -3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7063    3.7508    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7442   -2.2410    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750   -1.9331    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -4.5536   -2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136   -2.9594   -3.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -3.8112   -3.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0760    4.7623   -0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3426    3.6006   -2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759    3.2417    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912    3.3334    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757    3.3542    3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2255    1.5679   -3.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2326    2.9610    2.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1903    1.8939    3.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5024    3.3559    2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001    4.4195    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7280    3.9560   -3.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3161    5.3824   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 19  2  0  0  0  0
  3 26  2  0  0  0  0
  4 29  2  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 18  2  0  0  0  0
  8 24  1  0  0  0  0
  9 24  1  0  0  0  0
  9 29  1  0  0  0  0
  9 31  1  0  0  0  0
 10 26  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 35  2  0  0  0  0
 11 37  1  0  0  0  0
 12 35  1  0  0  0  0
 12 38  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 17  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  2  0  0  0  0
 25 34  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 27 33  1  0  0  0  0
 27 58  1  0  0  0  0
 28 32  1  0  0  0  0
 28 57  1  0  0  0  0
 30 35  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 33  2  0  0  0  0
 32 65  1  0  0  0  0
 33 64  1  0  0  0  0
 34 36  3  0  0  0  0
 36 40  1  0  0  0  0
 37 39  1  0  0  0  0
 37 41  2  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 39 43  2  0  0  0  0
 40 66  1  0  0  0  0
 40 67  1  0  0  0  0
 40 68  1  0  0  0  0
 41 44  1  0  0  0  0
 41 69  1  0  0  0  0
 42 70  1  0  0  0  0
 42 71  1  0  0  0  0
 42 72  1  0  0  0  0
 43 45  1  0  0  0  0
 43 73  1  0  0  0  0
 44 45  2  0  0  0  0
 44 74  1  0  0  0  0
 45 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59522528

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
92
251
135
266
244
79
204
141
171
84
286
306
61
34
95
278
314
51
255
228
257
118
192
279
229
281
276
303
242
299
54
153
85
197
80
222
174
289
193
138
293
283
26
159
82
241
115
168
81
264
184
225
90
139
259
83
172
296
304
291
158
202
169
231
173
75
68
147
273
206
88
44
186
311
238
216
312
270
298
260
301
52
99
55
178
143
17
165
284
218
274
247
78
122
148
232
136
220
195
179
76
271
310
120
164
280
121
223
308
302
275
196
98
119
100
10
48
261
102
227
249
300
97
297
268
199
71
294
248
87
150
53
309
130
224
217
160
124
157
191
282
315
72
103
29
145
180
152
277
108
213
151
201
253
23
209
272
149
156
112
137
77
269
287
93
221
109
237
295
125
35
13
129
56
205
104
256
239
198
63
9
207
117
142
154
33
245
161
215
24
250
57
43
123
96
183
177
110
211
182
113
37
313
106
162
45
214
267
91
155
20
28
226
219
49
86
132
67
243
188
105
246
144
38
285
146
62
18
265
126
210
14
101
263
31
292
74
39
208
73
89
128
236
252
133
258
190
230
21
262
163
167
70
176
127
107
181
16
187
212
240
114
27
59
60
116
36
185
290
64
15
305
189
194
32
58
66
30
170
94
41
46
42
6
233
254
3
65
69
111
40
22
200
7
235
307
5
166
47
288
131
134
234
19
203
4
175
8
25
140
2
12
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.57
10 -0.42
11 -0.62
12 -0.62
13 0.3
15 0.37
17 0.37
18 0.27
19 0.54
2 -0.57
20 0.54
21 -0.24
22 0.09
23 0.09
24 0.29
25 0.46
26 0.71
27 -0.15
28 -0.15
29 0.69
3 -0.57
30 0.44
31 0.3
32 -0.15
33 -0.15
34 -0.2
35 0.48
36 -0.2
37 0.31
38 0.17
4 -0.57
40 0.2
41 -0.15
42 0.14
43 -0.15
44 -0.15
45 -0.15
5 -0.82
57 0.15
58 0.15
6 -0.42
64 0.15
65 0.15
69 0.15
7 0.05
73 0.15
74 0.15
75 0.15
8 -0.57
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 12 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 40 hydrophobe
3 11 12 35 cation
4 5 7 8 18 cation
5 6 19 20 22 23 rings
5 7 8 18 21 24 rings
6 11 12 35 37 38 39 rings
6 22 23 27 28 32 33 rings
6 37 39 41 43 44 45 rings
6 5 13 14 15 16 17 rings
6 9 10 21 24 26 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
038C3DE000000001

> <PUBCHEM_MMFF94_ENERGY>
111.7104

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.367

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 17986948553366290551
11621639 254 18340194268661863877
117089 54 9727637219887400316
12013929 29 18335422314312653988
12422481 6 17895475821828046343
12975358 362 18123485894983394001
13690498 29 17630602547416723383
13782708 43 11527944547645541330
14904525 67 18260545610867770972
15950262 2 18260268512452269619
18603816 31 11239734005943148439
19053607 189 18335410293026532592
21223535 225 18335980991032286556
21792964 463 18187377553484075972
21814621 53 17169560605776622003
23191077 185 18336253596606534443
23569914 2 17536267614785561885
25025965 108 12317808361756732828
3418910 222 18043818799859180615
3504750 166 9222693075630445622
354706 132 18195254532374267398
50009960 94 9655299186038540020
50677037 204 18040709260279201917
6036956 94 18268150851726235153
6058803 2 18267277937919891438
6201320 77 10591175012606080237
6677587 24 15696572568269133584

> <PUBCHEM_SHAPE_MULTIPOLES>
862.75
22.79
6.11
2.6
14.52
1.37
-0.26
28.54
-6.98
-1.16
-2.41
-1.77
0.71
-1.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1919.532

> <PUBCHEM_SHAPE_VOLUME>
454.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045155: 7-But-2-ynyl-8-[(R)-3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-piperidin-1-yl]-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione

Structure for CHEM045155: 7-But-2-ynyl-8-[(R)-3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-piperidin-1-yl]-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione