Showing structure for FDB000512 (Cycloalliin)

12305351
  -OEChem-03252307413D

22 22  0     1  0  0  0  0  0999 V2000
    1.4944   -1.6242    0.5550 S   0  0  1  0  0  0  0  0  0  0  0  0
    1.6642   -2.1156   -0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9691   -0.6812   -0.7602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655    1.0195    0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277    1.1240   -0.1033 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    0.9988   -0.3796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7171   -0.1589   -0.2349 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1074    0.0877    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527   -1.1828    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268    2.3975   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706    0.1351   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514    0.6072   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865   -0.5310   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842    0.0462    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    0.4456    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729   -0.8135    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344   -2.1075    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316    1.7931   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    2.8587    0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983    2.3541   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625    3.0581   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198   -0.4827   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12305351

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
5
8
42
52
20
61
54
46
59
28
24
26
45
9
14
33
11
13
30
50
27
49
53
41
16
18
57
56
21
58
37
6
22
47
60
31
25
36
32
55
19
7
2
15
48
29
62
12
34
38
44
23
10
3
40
4
43
17
39
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.11
11 0.66
18 0.36
2 -0.5
22 0.5
3 -0.65
4 -0.57
5 -0.9
6 0.27
7 0.33
8 0.19
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00BBC3C700000001

> <PUBCHEM_MMFF94_ENERGY>
8.2897

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.574

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18335980990673051084
13380535 76 18190457353908468904
14128692 85 18200031729106279822
14817 1 15478400882051923982
16945 1 18333447638383346242
17990270 104 18410854322014881186
20645477 70 18409439311418155719
20653091 64 18409727335433651826
20711985 327 18263631875703780322
20711985 344 17400076370876997626
20871998 184 17328602020591936446
21040471 1 18046909565441010488
21524375 3 18119243115406946856
23552423 10 18410855438917160399
241688 4 17904764375768511466
2748010 2 18046075027504261020
5084963 1 18338503209990877673
528862 383 18187632648375593184
7364860 26 18343021086226774416

> <PUBCHEM_SHAPE_MULTIPOLES>
207.64
3.69
2.24
0.88
2.4
0.09
0
0.76
0.18
-1.77
0.2
0.01
-0.21
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
396.497

> <PUBCHEM_SHAPE_VOLUME>
127.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI