ContaminantDB: Showing structure for CHEM027683: Gentiatibetine

5317559
  -OEChem-09042105263D

23 24  0     1  0  0  0  0  0999 V2000
    2.3578    0.3038   -0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904    1.8436    0.9116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667    0.1622    0.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486    0.2617   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209   -1.1300   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -1.8203   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    1.0913   -0.2841 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4837   -0.8434    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099    0.8482   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563   -1.8666    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -1.1792    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689    2.3287   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -2.6569    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792   -2.2165   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827    1.7913   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -0.5375    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -1.3127    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388   -2.9474    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292    2.6059   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981    2.8483    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448    2.6887   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999   -1.7098    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560    2.6608    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 22  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5317559

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 -0.15
11 0.16
12 0.14
18 0.15
2 -0.68
22 0.15
23 0.4
3 -0.62
4 -0.14
5 -0.14
6 0.14
7 0.7
8 0.28
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
6 1 4 5 6 7 8 rings
6 3 4 5 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
005123B700000001

> <PUBCHEM_MMFF94_ENERGY>
26.4392

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.508

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18409732837344683071
12382932 28 18123460592918609218
12423570 1 11314576688440129465
12524768 44 18268716176215607775
161256 15 18340490083215413885
16945 1 18410575076089170031
193761 8 18410011005138559541
19973954 147 18337113371332258311
21040471 1 18265615368704515582
21501502 16 18409450262808851877
2334 1 18050287273477153359
23552423 10 18188213233216889958
23559900 14 17982453690630918862
241688 4 18265337381230667499
2748010 2 18122626316716661559
5084963 1 18273213079909680147
5255222 1 18410856559719138221
53812653 166 18269829831096778168
66348 1 18266462181573225487

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
3.3
2.38
0.69
0.31
0.39
0.03
-0.22
0
-0.49
0.14
0.13
0.12
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
490.714

> <PUBCHEM_SHAPE_VOLUME>
125.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027683: Gentiatibetine

Structure for CHEM027683: Gentiatibetine