Showing structure for FDB009861 (2-(4-Methyl-5-thiazolyl)ethyl butanoate)

3023838
  -OEChem-09042104363D

29 29  0     0  0  0  0  0  0999 V2000
    3.1725   -0.8434   -1.1018 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476   -0.6356    0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -1.7721   -0.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    1.6351   -0.3960 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540   -1.5452    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718   -1.8059    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864   -0.4461    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388    0.5509    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554    0.4953   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851    0.8901    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105   -0.7633   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8887    1.8112   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479    1.6030    1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5365    0.8259   -1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470   -1.2575    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407   -2.4717    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -2.6183    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596   -2.1051   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    0.7854    1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649    1.3289   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205    0.2593   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7209   -0.3105    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8999    1.7493   -0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718    2.0545    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660    2.6324   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    1.7114    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132    1.0748    2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    2.6069    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986    1.1864   -2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4 10  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3023838

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
563
335
62
219
489
98
104
531
373
30
365
567
17
48
289
369
451
145
447
290
7
147
255
276
200
23
463
375
364
3
378
49
21
199
131
568
188
46
292
14
592
279
18
128
543
81
555
229
158
95
39
127
24
63
20
140
433
19
47
295
496
282
355
107
157
233
584
548
10
336
237
5
397
384
291
516
191
148
43
34
416
159
250
11
476
41
382
258
13
438
466
269
150
77
440
542
275
459
36
132
28
58
197
6
4
55
89
2
94
103
101

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
10 0.05
11 0.66
13 0.18
14 0.23
2 -0.43
29 0.15
3 -0.57
4 -0.57
5 0.18
6 0.28
7 -0.14
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 3 acceptor
1 4 acceptor
5 1 4 7 10 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
002E23DE00000001

> <PUBCHEM_MMFF94_ENERGY>
7.7523

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18261107500117393765
11715629 250 17986383601804472091
122479 349 18187647981788739019
12363563 72 11743839183529838623
12382932 28 7925368306663586230
13764800 53 17677061255542732747
1420 369 10015576216835830661
15210252 30 18260272936237676756
15775835 57 18335139799542095543
17041 50 17989210360368800880
17834072 14 9727356784170884523
18186145 218 17917153896007459907
19107657 9 17749675185337070110
20233049 118 18412260610614470232
20361792 2 13973700458812465074
20645477 70 16773524355539953724
20671657 1 18337382734675508123
212847 35 18336261233010186289
21501925 9 9943803378733812955
22646028 28 11600009846896905461
22854114 111 18187359896424778139
22926399 65 18336553832094605356
23402539 116 18337668715653011588
23402655 69 18413394241346342708
23557571 272 17130122399172432699
25 1 18335704927112741554
3060560 45 17703502207961700358
44154327 71 18114184112025659301
449060 62 18260267408840567381
4990 188 18131072619244353559
5262128 65 17274556419650021208
5374978 207 10953459618185552903
549884 4 18272933842753329672
7832392 63 18410851075209262773
8988823 20 12685103617954068543
93112 12 17988645219955652495
9882013 296 11314316056886783469

> <PUBCHEM_SHAPE_MULTIPOLES>
275.24
8.27
2.07
1.16
9.13
0.06
0.07
-3.96
-2.97
0.06
0.25
-0.99
-0.2
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
533.819

> <PUBCHEM_SHAPE_VOLUME>
169

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI