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88064
  -OEChem-09232116053D

18 17  0     1  0  0  0  0  0999 V2000
   -1.6581    1.6062    0.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767   -0.1712   -0.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -0.8964   -0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993    0.2813    0.3045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -0.5287   -0.0578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7258   -1.6586    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037    0.2985   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905    0.0272   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801    1.0418    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -0.9478   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685   -2.2983    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -2.2858    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   -1.2669    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    1.0719    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    0.6982    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140    1.9972   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    1.1755    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    2.1024    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88064

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
6
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
14 0.37
18 0.5
2 -0.57
3 -0.57
4 -0.73
5 0.36
7 0.66
8 0.57
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 1 2 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001580000000001

> <PUBCHEM_MMFF94_ENERGY>
11.4802

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.432

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18059851796198900380
12932741 1 18340783623193245446
12932764 1 16343977018155720653
14325111 11 18409727344181809213
14390081 3 18412823594700860872
15310529 11 17561078103155358901
19973954 147 18341618113653219928
20653085 51 17987531320240175985
21028194 46 17895191065242976795
21040471 1 18114465578238173314
23552423 10 18269275672878088630
23552449 1 18120094141443077226
29004967 10 16128370463065980490
5084963 1 18336548218134402269

> <PUBCHEM_SHAPE_MULTIPOLES>
162.63
4.07
1.42
0.81
1.07
0.13
-0.01
-1
0.43
-0.32
-0.31
0.1
0.19
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
305.916

> <PUBCHEM_SHAPE_VOLUME>
101.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Showing structure for #

Structure for #<Compound:0x5e32bc1c>