Showing structure for #

1196
  -OEChem-03112022583D

15 15  0     1  0  0  0  0  0999 V2000
   -2.1743    1.0375   -0.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -1.1135    0.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031   -1.1200   -0.3359 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    1.1965    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373    0.1438   -0.5248 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1436    0.6951    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -0.7637    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -0.0757   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    1.2427    1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148    2.1992   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812    0.3728   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    0.8991    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988    1.0615   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908   -1.4896    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875    0.9131    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1196

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
14 0.06
15 0.5
2 -0.57
3 -0.7
5 0.31
6 0.06
7 0.33
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 1 2 8 anion
5 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000004AC00000001

> <PUBCHEM_MMFF94_ENERGY>
9.8164

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.436

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18201153364316130948
21040471 1 18341609390690394012
23552423 10 18187088338606766054
24536 1 18260818341174872637
29004967 10 18412265034298708402
5084963 1 17916587698937261328

> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
2.9
1.29
0.67
0.42
0.01
0.01
0.13
-0.26
-0.03
-0.06
0.01
-0.02
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.378

> <PUBCHEM_SHAPE_VOLUME>
87.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xb18dc6b8>