ContaminantDB: Showing structure for CHEM024291: (R)-Boschniakine

3530565
  -OEChem-09042102453D

23 24  0     1  0  0  0  0  0999 V2000
    3.6634   -0.6802    0.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    2.2203   -0.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003   -0.2388   -0.3262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9510   -1.6644    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -1.8898   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739    0.4393   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   -0.4956   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414    0.3757    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766   -0.0912    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    1.7779   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952    1.2776    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822   -1.0308    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554   -0.2597   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995   -2.4231   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756   -1.7398    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -2.2665   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095   -2.5797    0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971    0.4520    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701    1.3850    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487   -0.2293    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    2.5512   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    1.6914    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348   -2.1036    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 10  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3530565

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.16
11 0.16
12 0.42
2 -0.62
21 0.15
22 0.15
23 0.06
3 0.14
5 0.14
6 -0.14
7 -0.14
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
5 3 4 5 6 7 rings
6 2 6 7 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>
0035DF4500000002

> <PUBCHEM_MMFF94_ENERGY>
32.2782

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.382

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335138687129709202
10219947 1 18412547578754015075
12032990 46 18410300181071116943
12423570 1 10971300117315859248
12524768 44 18339073895053765974
13380535 21 18118696644915765397
15375462 189 18113334193747953370
16945 1 18336538343967613431
17990270 104 18192709174938605698
193761 8 18050567648936896535
19973954 147 18194402427414667515
20511035 2 18199187480301176325
20588541 1 18340772537492439695
207724 885 18409452492102626481
20871998 184 18200026231848646190
21040471 1 18123471841348351277
21501502 16 18267025153170333911
2334 1 18194401327676296895
23402539 116 18271230626021836319
23402655 69 18051391995855555445
23463225 33 18409168779369015038
23552423 10 18046346606538685772
23559900 14 18341044105002971742
2748010 2 18266455584524557999
5084963 1 18202277009338743515
528886 8 18412258415680466603
63268167 104 18338801233603303825
7364860 26 18126283279716888600

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
4.34
2.07
0.64
0.64
0.39
0
-0.9
0.56
0.05
-0.04
-0.11
-0.01
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
507.643

> <PUBCHEM_SHAPE_VOLUME>
132.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM024291: (R)-Boschniakine

Structure for CHEM024291: (R)-Boschniakine