ContaminantDB: Showing structure for CHEM045344: 8-isopropyl-8-azabicyclo[3.2.1]octan-3-one

103009
  -OEChem-10101916193D

29 30  0     1  0  0  0  0  0999 V2000
   -2.7286    1.5430    0.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.5169   -0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -0.6350    1.1435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0193   -0.5987   -1.1621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8145   -1.8836    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143   -1.8593   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479    0.5787    1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    0.6197   -1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    0.6212    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593    0.9325    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423    0.6347   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467    0.5638    1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034   -0.8391    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062   -0.7723   -2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315   -1.8944    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082   -2.7928    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082   -2.7572   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313   -1.8570   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    1.4604    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    0.3606    2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    0.4261   -2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870    1.5114   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    1.5758    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067    1.4174   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -0.3191   -1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577    0.8461   -2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    0.7388    2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189    1.3413    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598   -0.4003    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  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 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
103009

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.45
2 -0.81
3 0.27
4 0.27
7 0.06
8 0.06
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
0001926100000001

> <PUBCHEM_MMFF94_ENERGY>
19.6742

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18262497231011277867
12138202 97 18271259273469447030
12423570 1 14099709155500004935
13024252 1 12685630253304822282
137420 1 15321575369206984099
14817 1 10737547385493124651
15557651 10 18261957349285239300
15775835 57 18339069406976803272
16945 1 18267021833134311695
19837323 101 18130495418357237855
20653085 51 16845302613394871760
21028194 46 18343021043039718124
21040471 1 18411136909445916416
21922407 69 17387699533697605856
21930827 45 18412552032503147790
23236772 104 17244164913357076140
23419403 2 16897434763167232410
29004967 10 9078528383723586309
305870 269 18122892140853657656
369184 2 18267286811310209904
430814 3 18188209801596133580
5084963 1 18264209119023266036
54338 74 17752769296803970575
68250623 7 18336543828789089123

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
3.13
1.67
1.51
1.91
0.49
0
-1.44
-0.03
-1.18
0.01
0.33
0
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
487.156

> <PUBCHEM_SHAPE_VOLUME>
138.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045344: 8-isopropyl-8-azabicyclo[3.2.1]octan-3-one

Structure for CHEM045344: 8-isopropyl-8-azabicyclo[3.2.1]octan-3-one