ECMDB: Showing structure for #

83833
  -OEChem-10081921013D

33 34  0     1  0  0  0  0  0999 V2000
    2.3549   -1.9879    0.5984 S   0  0  1  0  0  0  0  0  0  0  0  0
    2.5313   -1.1440    1.8263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9036    2.7460    0.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1649    0.7703   -0.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581   -0.0157    1.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789    1.2082   -0.0724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989    1.0122   -0.3865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106    0.0811   -0.9735 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0369   -1.2311   -0.4304 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1324   -0.0750   -1.1577 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5852   -1.4337   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710   -1.1158    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148   -0.5245   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165    1.7709    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693   -0.4355    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867    0.1067   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1841    0.2677    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    0.3635   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -1.9268   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    0.0678   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660   -2.1755   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803   -1.4244   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -2.1133    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416   -0.5167    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    1.5965    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914    1.2198   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    0.4811   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -1.1332   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504   -1.4303    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628    0.2025    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591   -0.5782   -1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6010    1.0884   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0109    0.8748   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  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
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83833

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.11
10 0.3
11 0.19
14 0.69
16 0.06
17 0.66
2 -0.5
25 0.37
26 0.37
3 -0.57
33 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.73
8 0.3
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
3 4 5 17 anion
4 12 13 15 16 hydrophobe
5 1 8 9 10 11 rings
5 6 7 8 10 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001477900000001

> <PUBCHEM_MMFF94_ENERGY>
26.4832

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.359

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 18412541016054569031
11471102 20 18412548703914166542
12616999 72 16226056573799516518
13533116 47 17895472515162313547
13955234 65 18412266099298448682
14178342 30 17678454392573146674
14252887 29 14706929527253443478
14863182 85 8070028874445833848
15061688 2 17843113964578710752
16945 1 17986692535382721414
17834072 33 18272929449677168639
18186145 218 18334572451827266279
20645477 70 18342744000601360071
21033648 29 17821719525675816933
212847 35 18261114058199762062
21452121 103 18343576369800787648
21503847 285 18343867709921543221
22289505 5 18336544915462950501
22892500 29 18411983580886563708
23402655 69 18060143179675667156
23559900 14 17918279744327618622
3060560 45 18130794442829251238
4047638 21 18342181076348949622
474 4 18266741461874798189
495365 180 18335133206809773707
5104073 3 18333453140948707035
522135 26 18335984190107493799
5374978 207 18187361000589958745
5895379 119 17130723668549801736
633830 44 18273494581141686503
9999458 23 17240491333824992814

> <PUBCHEM_SHAPE_MULTIPOLES>
320.26
11.02
1.98
1.16
21.96
0.81
-0.24
2.42
0.09
-2.98
-0.62
-0.4
-0.1
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
639.023

> <PUBCHEM_SHAPE_VOLUME>
190

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xa2adcf44>