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445027
  -OEChem-09032120423D

33 33  0     1  0  0  0  0  0999 V2000
    4.3828   -2.2193   -0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4313    0.3363   -0.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2968   -1.3999    0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.9898    0.0546 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5189    0.0123    0.0941 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622    0.2974    0.6753 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5854    1.0608    0.4587 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9924    0.9476    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2665    0.1131    0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    0.7594   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640    2.1326   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636   -1.1895   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7723   -0.0995    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680    0.5375   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2953   -0.2991   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    0.0890    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.5057    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.9284    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.1191   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -0.0509    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -0.8752   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -1.7360   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5224    0.1434    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    0.8967   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670    1.7541    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712    1.7212   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786    2.9455   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5621    2.5681   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467   -0.2632    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -1.0897   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086    0.6848   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044    1.5124    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2323   -0.1962   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 33  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445027

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
48
23
38
5
40
2
30
26
31
52
4
47
27
13
18
32
44
12
39
36
3
45
25
51
42
35
46
24
41
37
20
22
33
7
14
49
6
10
15
16
9
11
43
8
34
19
17
29
21
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
12 0.69
14 0.06
15 0.66
2 -0.65
22 0.37
23 0.37
3 -0.57
33 0.5
4 -0.73
5 -0.73
6 0.3
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
3 2 3 15 anion
5 4 5 6 7 12 rings
5 8 9 10 13 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0006CA6300000001

> <PUBCHEM_MMFF94_ENERGY>
20.9314

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.716

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 16988843912778688521
11287383 113 18187082892640930393
11858739 19 18343581811571584055
13167823 11 18413386536349171207
13533116 47 18131913749665621979
13836976 161 18343587352343237694
13955234 65 18272085041668345792
14123238 8 17988924492078298825
1420 363 17749394776113492673
14251718 22 18113619018999348129
14455015 7 18412549799479109963
15242433 33 18343300400818955151
15477762 27 18411702050571097984
17834072 33 18410575132266597277
17844677 252 18335707122263295805
19784866 240 17988370260808365566
20645477 70 18411138013527006486
220451 1 17988648540577133079
23402539 116 17275098423876088713
23557571 272 17676481735468612876
239999 70 18335139795701016826
2871803 45 18260828163738743930
29717793 49 18342737395236869373
3004659 81 18409729543405589890
312423 11 18201170866229078912
4214541 1 18410855422038322369
42788 4 18334292081052659377
465052 167 18059861640728394182
4990 188 18187363220523646040
522135 26 18343582949653683672
5281201 14 18333731286682496452
5374978 207 15482666879613962882
57483677 66 18343017800814215383
6025842 7 18412547635073912876
77779 3 18410292510554808513
90127 26 17894917308660575049

> <PUBCHEM_SHAPE_MULTIPOLES>
281.12
14.12
1.66
0.73
18.36
0.24
0.01
2.78
-1.48
-2.46
-0.33
-0.18
-0.04
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
549.04

> <PUBCHEM_SHAPE_VOLUME>
169.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xad54d640>