Structural search and advanced query search is temporarily unavailable. We are working to fix this issue. Thank you for your support and patience.

3246323
  -OEChem-09042100023D

22 21  0     1  0  0  0  0  0999 V2000
   -2.2762   -0.1134   -0.0579 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -0.3247    0.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -1.8825    0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    0.9345    1.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538   -1.5124    0.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311   -0.6405   -0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    0.2766   -1.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540    1.5833    0.6060 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    0.7802    0.2115 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5598    0.4301    0.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1695    1.1885   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032   -0.7197   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    1.6108    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047    0.1376    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    1.8191   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088    1.7945   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    0.3191   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    1.3776    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    2.3793    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407   -2.6223   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7469    1.2681    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -1.6788    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3246323

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.51
10 0.33
12 0.66
18 0.36
19 0.36
2 -0.55
20 0.5
21 0.5
22 0.5
3 -0.65
4 -0.77
5 -0.77
6 -0.57
7 -0.7
8 -0.99
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
3 3 6 12 anion
4 1 4 5 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
003188F300000001

> <PUBCHEM_MMFF94_ENERGY>
-14.8412

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.767

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18187363195075673566
12932764 1 17894345566586786865
15310529 11 17846499283175335825
16945 1 18337667508144553136
18511873 20 17631175177898504913
20201158 50 18336819797564699434
20279233 1 18187631510109013349
20645477 70 18130498691386354343
20711985 344 17315340441250391660
20715346 28 18334568088018953117
23402539 116 17022902333447593422
23552423 10 18409732876041612329
29004967 10 18334007302613075936
3248919 1 18270950319350031121
5084963 1 18187366583852310291
8030462 33 18060413646878187537

> <PUBCHEM_SHAPE_MULTIPOLES>
210.61
4.86
1.53
1.09
1.02
0.3
-0.23
0.84
0.11
-0.38
0.05
0.34
-0.33
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
391.954

> <PUBCHEM_SHAPE_VOLUME>
132.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Structural search and advanced query search is temporarily unavailable. We are working to fix this issue. Thank you for your support and patience.

Showing structure for #

Structure for #<Compound:0x5e221d8>