ContaminantDB: Showing structure for CHEM045343: endo-8-isopropyl-8-azabicyclo[3.2.1]octan-3-ol

103007
  -OEChem-10101916193D

31 32  0     1  0  0  0  0  0999 V2000
   -2.4414   -1.9863   -0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    0.5062    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    0.6644   -1.1513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0086    0.6533    1.1584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7102    1.9735   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072    1.9660    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204   -0.4962   -1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147   -0.5085    1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -0.6912    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203   -0.6778   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795   -0.7255    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -0.6779   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5162    0.8100   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269    0.7891    2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7236    2.0571   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372    2.8380   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    2.8273    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190    2.0452    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033   -0.3063   -2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031   -1.4263   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965   -1.4417    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -0.3279    2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778    0.0299    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331   -1.6031   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039   -1.5459    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477    0.2020    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848   -0.9018    2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -0.8336   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -1.4931   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488    0.2579   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -2.6427   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
103007

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
10 0.27
2 -0.81
3 0.27
31 0.4
4 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 cation
3 10 11 12 hydrophobe
8 2 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0001925F00000001

> <PUBCHEM_MMFF94_ENERGY>
20.7479

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17464519919764557013
12138202 97 18051142401476265397
12326174 3 17905606962130984457
12423570 1 16328869741465150773
12725867 57 17826769715293355813
13024252 1 15720260291304275076
137420 1 15745752545582444585
14128692 85 18191882312124641383
14817 1 13776932154110423409
16945 1 18338798884192869697
20653085 51 13695865891976012046
20653091 64 17909843354953204075
21922407 69 18114758035767896222
23419403 2 17833786759552211045
29004967 10 18269262637652156883
369184 2 18196071262795826192
5084963 1 17545322977818851012
528862 383 17767676526956002971
81228 2 18341892935688503649

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
3.03
1.81
1.5
2.08
0.28
0
-1.45
-0.02
-1.35
0
0.32
0.03
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
482.478

> <PUBCHEM_SHAPE_VOLUME>
139.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045343: endo-8-isopropyl-8-azabicyclo[3.2.1]octan-3-ol

Structure for CHEM045343: endo-8-isopropyl-8-azabicyclo[3.2.1]octan-3-ol