Showing structure for #

378
  -OEChem-03112020473D

20 20  0     0  0  0  0  0  0999 V2000
    3.1682   -0.2266    0.0679 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    0.8745    0.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733   -0.9125   -1.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5011    0.6840   -0.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611   -1.1738    1.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909    0.6720   -0.0161 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8361   -1.4755   -0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687   -0.2759   -0.0177 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6499    0.5932    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    0.0181    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    1.6314    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168   -0.7326    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    1.3438    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   -1.0201    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502    2.6659    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035   -1.5715    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436    2.1779    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493   -2.0645   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -1.6659   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781    0.2527    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
378

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.51
10 0.13
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.5
2 -0.35
20 0.5
3 -0.77
4 -0.77
5 -0.7
6 -0.52
7 -0.52
8 0.91
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
4 1 3 4 5 anion
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000017A00000001

> <PUBCHEM_MMFF94_ENERGY>
4.1945

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.716

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409446998686643025
11132069 177 18342737403673595579
11401426 45 18411695496018591621
11543360 7 15719680960546163779
11769659 78 18261104171216733955
12032990 46 18412832403836917111
14115302 16 17531254980350728850
14144814 61 18409166584730189866
14252887 29 18201729469902189962
14325111 11 18410292480294845608
16945 1 18339362963706761689
18186145 218 18259702298249584005
20281407 28 18342178860129818675
20510252 161 18202284658596766560
20645476 183 17604164716932155006
22485316 2 18334853922239685217
23402539 116 18341603832649252925
23463225 33 18335417954472104576
23559900 14 18342741767703435310
2748010 2 18193274332816381955
7364860 26 18126566949506686288

> <PUBCHEM_SHAPE_MULTIPOLES>
251.77
7.51
1.46
0.78
0.57
0.13
-0.05
-1.13
-0.11
-0.38
0.04
0.64
-0.2
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
510.51

> <PUBCHEM_SHAPE_VOLUME>
147

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xa6a8ae20>