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1021
  -OEChem-09232116213D

30 30  0     0  0  0  0  0  0999 V2000
    1.3739   -3.4792    0.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6648    0.6043    1.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   -2.1978   -1.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2731   -0.6493   -0.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954    2.0628   -0.8572 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    1.5117    1.6750 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440    0.1432    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    0.7382   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177    0.9895   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300    0.1784   -0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683    1.9143   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -1.1376    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125    0.8913    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488    0.6248    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -2.2986   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647    0.1038    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724    0.4820   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -0.9176   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495    2.6638   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331   -1.3352    1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -1.1073    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711    2.8462   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271   -0.1570    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    1.3835   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459    0.2797    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965    1.7203    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5728    1.4191    1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    0.9944    2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   -4.2252   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5874    0.2813    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 29  1  0  0  0  0
  2 16  1  0  0  0  0
  2 30  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1021

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
39
36
27
7
5
29
44
34
26
38
48
37
50
15
40
28
23
45
8
35
24
33
31
54
2
52
43
16
42
25
22
53
14
12
32
55
3
49
6
47
18
20
56
46
13
41
19
9
21
10
57
17
4
11
58
51

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 0.18
11 -0.3
12 0.24
13 0.45
14 0.06
15 0.66
16 0.66
19 0.15
2 -0.65
22 0.27
27 0.36
28 0.36
29 0.5
3 -0.57
30 0.5
4 -0.57
5 0.03
6 -0.99
7 -0.18
8 -0.18
9 -0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 1 3 15 anion
3 2 4 16 anion
5 5 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
000003FD00000001

> <PUBCHEM_MMFF94_ENERGY>
9.727

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.937

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18187080689064491484
10980938 120 18409730655701834309
12346645 6 18410856555503091053
12553582 1 18048039571453132855
13380535 76 18261673782907316899
14178342 30 18337956791756988323
14251717 144 18334855043563837671
14252887 29 18187934945527873793
15207287 21 17676480683364765657
15279307 12 18271242828556979647
15502708 68 18411412917050507124
15527383 91 18195536895728440387
15906896 17 17764873880713055774
161256 15 18264210201555497948
16945 1 17895177944439887852
201361 129 18059859436940588313
20233049 118 12103571865961391120
20279233 1 17312820485886348707
20511035 2 17317058153359404236
20645477 70 18260258621775498767
20871998 22 18116998788640866117
23557571 272 16951396625126315469
2748010 2 17972585607012405636
276578 36 18202005442640594564
3250762 1 17830718873371806700
3421961 26 18191591852488018563
465052 167 17530966920682673744
581208 293 18408042926833309397
7364860 26 18201162052808188983
81228 2 17460878376193451357
81539 233 18333169483321462014

> <PUBCHEM_SHAPE_MULTIPOLES>
295.83
6.55
2.71
1.2
8.19
2.56
0.13
-1.53
2.67
-2.59
-0.33
-0.26
-0.23
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
606.912

> <PUBCHEM_SHAPE_VOLUME>
171.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xb0054708>