ContaminantDB: Showing structure for CHEM042886: thibenzazolin

5151474
  -OEChem-10101914483D

24 25  0     0  0  0  0  0  0999 V2000
    3.2527    0.0015   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806   -3.2102   -0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773    3.2112    0.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238   -1.1161    0.2372 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226    1.1169   -0.2374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123   -0.6818    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129    0.6811   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831    0.0008   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -1.3919    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895    1.3902   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -2.4939    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677    2.4950   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874   -0.6900    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881    0.6871   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045   -2.4526    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070    2.4509   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226   -2.9601    1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380   -2.5267    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194    2.9606   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    2.5289   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340   -1.2129    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9352    1.2090   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -4.1244   -0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175    4.1256    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5151474

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.38
10 -0.15
11 0.58
12 0.58
13 -0.15
14 -0.15
15 0.15
16 0.15
2 -0.68
21 0.15
22 0.15
23 0.4
24 0.4
3 -0.68
4 -0.48
5 -0.48
6 0.12
7 0.12
8 0.5
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
5 4 5 6 7 8 rings
6 6 7 9 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
004E9AF200000001

> <PUBCHEM_MMFF94_ENERGY>
47.8075

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.617

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338236075915295103
10967382 1 18409448046611040835
12382932 28 18264763264314810360
12423570 1 12252484205910140128
12524768 44 18194399983436111135
13140716 1 18264774448683968851
13380535 76 18334573538338070859
16945 1 18409730664349674117
17990270 104 18337107869811675835
20511035 2 17825679016748644930
20588541 1 18334577893286845621
20645477 70 18336822117575215143
2334 1 17904485447628305173
23419403 2 13922648922980621947
23463225 33 18260543382054018122
23526114 1 18336828722390852084
23552423 10 18408323319657531535
23559900 14 18268163110042621572
241688 4 17905044751096450777
2748010 2 18046631384624854279
5084963 1 18129104587671897611
5255222 1 18333725802056621613
53812653 166 18410852144450599096
7364860 26 18411699889543158625
81228 2 17399794904284350539

> <PUBCHEM_SHAPE_MULTIPOLES>
270.26
4.03
3.25
0.71
0.83
0
0
0
0
-1.72
0
-0.09
0
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
562.839

> <PUBCHEM_SHAPE_VOLUME>
156.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042886: thibenzazolin

Structure for CHEM042886: thibenzazolin