ContaminantDB: Showing structure for CHEM022490: Solerol

21252275
  -OEChem-09032120213D

20 20  0     1  0  0  0  0  0999 V2000
    1.2116    1.1963   -0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -1.3853   -0.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    1.3588    0.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -0.1132   -0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903   -0.7339    0.2294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1966    0.7169   -0.2522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0248   -1.5596    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861   -1.0214    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464    1.4925    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926    0.0491   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786   -0.7527    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281    0.7374   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835   -1.6467   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202   -2.5842    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052   -1.8414    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536   -0.6711    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075    2.5683    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    1.3443    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423   -2.2795   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025    2.2585   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21252275

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
12
8
10
6
14
15
5
16
2
3
4
9
7
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.66
19 0.4
2 -0.68
20 0.4
3 -0.68
4 -0.57
5 0.28
6 0.28
8 0.06
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
014448B300000001

> <PUBCHEM_MMFF94_ENERGY>
22.221

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.454

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18335978748531311311
12423570 1 11455629702172800490
12897270 3 18336823199115461991
15310529 11 16878508912525713984
16945 1 18263363749226891170
18185500 45 18335977567309816010
21040471 1 18195521502323103793
23235685 24 18267863891363403256
23552423 10 18261392299050241820
241688 4 18337952410473673577
2748010 2 18338793532479067565
29004967 10 16056885732135199730
5084963 1 18130229366576679042
66348 1 18336823203404966067

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
3.27
1.76
0.71
0.59
0.01
-0.05
-0.05
0.5
-0.61
-0.06
0.08
0.06
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
361.109

> <PUBCHEM_SHAPE_VOLUME>
106.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM022490: Solerol

Structure for CHEM022490: Solerol