Showing structure for #

439236
  -OEChem-03112023123D

25 25  0     1  0  0  0  0  0999 V2000
    2.5618   -0.4663    0.1591 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352   -0.9374   -0.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790    0.3670    0.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    1.6636    1.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597    2.5150   -0.8846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210   -2.2159   -0.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922   -0.2625   -1.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -2.0039    0.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -0.1090    1.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965    1.1907    0.3789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7690    1.2986   -0.8139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8945   -0.3201    0.4842 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1313    0.0884   -0.6361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1249   -0.8083   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217    1.7626    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    1.1789   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -0.6639    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -0.2345   -1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655   -0.5881   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372   -0.3584    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422    1.1259    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    3.2344   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027   -2.6033   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508   -0.6254   -1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -2.7194    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439236

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
5
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.51
10 0.28
11 0.28
12 0.28
13 0.56
14 0.28
2 -0.56
21 0.4
22 0.4
23 0.4
24 0.5
25 0.5
3 -0.55
4 -0.68
5 -0.68
6 -0.68
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 7 8 9 anion
5 2 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0006B3C400000003

> <PUBCHEM_MMFF94_ENERGY>
2.3734

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.95

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10993729768155021065
12932764 1 18191876617435635722
13024252 1 15575004896864823241
14128692 85 18264776622016515701
16945 1 18411140212471030305
17844478 74 17203612579456521586
20645477 70 17757826003101266759
20653085 51 8214138585894827831
20671657 53 18114739455633852999
20871998 184 18272929410252303679
21069387 34 15864057746600776802
21524375 3 16667388227449409748
23388829 49 18339366378247882269
23419403 2 17910919691064447481
23552423 10 18191876832141763613
23557571 272 18342172224753622908
25 1 9943541733584035384
3248919 1 16950855699944541802
369184 2 18128527176621736256
81228 2 18115307761216800481

> <PUBCHEM_SHAPE_MULTIPOLES>
245.01
5.01
2.06
1.09
2.12
0.22
0.09
-2.74
0.36
-1.09
-0.15
0.39
0.39
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
478.03

> <PUBCHEM_SHAPE_VOLUME>
148.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xb3f5a768>