ContaminantDB: Showing structure for CHEM024407: Zapotidine

12445018
  -OEChem-09042102513D

20 21  0     0  0  0  0  0  0999 V2000
    1.3558    2.4635    0.0551 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093   -0.2750   -0.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    0.4539   -0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536    0.5602   -0.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646   -1.9697    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -1.6005   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -0.8348    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509    0.8533    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602   -0.7404    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643   -0.1606    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348    1.2501   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120   -2.1540    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -2.8845   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922   -2.3593   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988   -1.5562   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802   -1.5436    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -0.1857   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432   -1.0035    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683    0.7591    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862    2.3261   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12445018

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.38
10 0.3
11 0.04
16 0.15
2 -0.66
20 0.15
3 0.29
4 -0.57
5 0.18
6 0.3
7 -0.33
8 0.45
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 3 4 11 cation
5 3 4 7 9 11 rings
6 2 3 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00BDE55A00000001

> <PUBCHEM_MMFF94_ENERGY>
25.7014

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.402

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17460044976069230548
13380535 76 18123181574526002472
14325111 11 18410292501801083720
16945 1 18411703187993808375
18185500 45 18195247706869270035
193761 8 17978229692455905122
19973954 147 18338237196769916425
20201158 50 18411135809886880911
20511035 2 18193560197191633974
20871998 184 17259066714538479880
21040471 1 18194402431424850156
21501502 16 18195529426521823594
23235685 24 18411412895470195128
2334 1 17978511162931790253
23402655 69 18124015859745666213
23463225 33 18263077739234220858
23552423 10 18263078975725638719
241688 4 17907586826211591074
2748010 2 18049726509619738359
5084963 1 18202001070432439675
528886 8 18339356375068596267
53812653 166 18341327808081090304
66348 1 17401488143611805228

> <PUBCHEM_SHAPE_MULTIPOLES>
215.28
3.65
2.28
0.63
0.21
0.48
0
0.31
0.05
0.7
0
0.04
-0.03
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.552

> <PUBCHEM_SHAPE_VOLUME>
126.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM024407: Zapotidine

Structure for CHEM024407: Zapotidine