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18454345
  -OEChem-10081923133D

14 13  0     0  0  0  0  0  0999 V2000
   -1.5128    0.9281    0.8980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186   -0.0626   -1.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -1.7373    0.2975 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.4574    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -0.4514    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122    0.6998   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    0.1661   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449    1.4094    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391   -0.0026    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -0.2406   -1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5977    1.1699   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    1.3569   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -2.0123    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814    1.3397    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18454345

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
12
10
11
8
9
7
5
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
13 0.4
14 0.5
2 -0.57
3 -0.85
4 0.06
5 0.39
7 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 6 hydrophobe
3 1 2 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0119974900000001

> <PUBCHEM_MMFF94_ENERGY>
8.2401

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.499

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14888395391760470074
139733 1 18260828219705050952
16714656 1 17972049290288219462
20096714 4 18341899549832585896
21040471 1 18336259128365188152
24536 1 17968934167640853225
29004967 10 17682967587141352866
5084963 1 17967809483304545002
5943 1 14614910566027646179

> <PUBCHEM_SHAPE_MULTIPOLES>
127.34
2.45
1.19
0.98
0.71
0.58
0.1
-0.89
0.45
0.06
-0.12
-0.2
-0.17
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
236.579

> <PUBCHEM_SHAPE_VOLUME>
80.2

> <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:0xb1ce6970>