ECMDB: Showing structure for #

443736
  -OEChem-10012102093D

20 20  0     1  0  0  0  0  0999 V2000
   -1.1650    0.8651    1.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753    2.5221    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603    1.0103   -1.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -3.0775   -0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0488   -0.8785   -0.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330   -0.8723    0.3453 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -1.4355   -0.0872 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    0.6681    0.1806 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    1.3279   -0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445    0.3836    0.4747 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3204   -0.1689    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    1.3041   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910   -1.9168    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992    0.2684   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338   -0.9839    0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    1.6492    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    1.6579    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604    3.1437   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2768    2.2669    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777    1.1960   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443736

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
8
14
15
4
6
16
12
10
2
17
11
9
13
7
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.7
11 0.45
12 0.66
13 0.84
14 0.69
15 0.37
16 0.37
17 0.4
18 0.5
19 0.37
2 -0.65
20 0.37
3 -0.57
4 -0.57
5 -0.57
6 -0.73
7 -0.66
8 -0.49
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0006C55800000003

> <PUBCHEM_MMFF94_ENERGY>
26.6487

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.176

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17976256841988250142
12138202 97 18262502767271504526
12932764 1 18260558831262137984
13024252 1 15574990719114163937
14614273 12 18337389443461702190
14817 1 14181355066805910337
16945 1 18338508746108809123
20653085 51 18336266721751602184
20711985 344 18192415579617199795
21296965 12 17895755080306180765
21524375 3 17970340417206233493
23211744 25 17985798524511980937
23419403 2 17268890773918594531
23559900 14 18270967818281587310
241688 4 18049440640949558435
25 1 17760089514451485076
2748010 2 18264779752689134134
369184 2 18342181076538665216
74978 22 18410573947172017682
81228 2 18262800812137240435

> <PUBCHEM_SHAPE_MULTIPOLES>
238.84
3.93
2.5
0.99
4.8
1.12
-0.05
-1.33
0.48
-1.64
0.23
-0.6
-0.37
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
506.089

> <PUBCHEM_SHAPE_VOLUME>
134.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xabf87d38>