Showing structure for #

5318042
  -OEChem-09042103173D

19 18  0     0  0  0  0  0  0999 V2000
    3.1532    0.9567   -0.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849   -0.6208   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728    0.4860    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -0.5562    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850    0.4080   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.3635   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -0.3103    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135   -1.6011    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576   -0.5460   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467    1.4684    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165    0.4102    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921   -0.6868    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033    1.2078    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826    0.5165   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532   -0.5496    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -0.2404   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004   -0.4552    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079   -1.0830   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215    1.6336    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318042

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
3
15
36
24
22
2
28
34
33
4
31
27
16
23
10
11
38
26
14
20
13
9
17
25
32
30
12
19
6
29
18
21
7
35
39
5
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
12 0.15
16 0.15
19 0.4
2 0.14
4 -0.29
6 -0.29
7 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051259A00000001

> <PUBCHEM_MMFF94_ENERGY>
-1.1731

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17385442107555864589
12897270 3 16128655245214897419
14325111 11 18409730651370047587
14390081 3 18412826875992435129
21293036 1 15482668000447400400
29004967 10 14418130712506965166
5460574 1 11458430132729698307

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
5.72
0.89
0.68
0.76
0.06
-0.01
1.72
0.25
-0.21
0.01
0.05
-0.02
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
241.823

> <PUBCHEM_SHAPE_VOLUME>
91.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xaab8b500>