ContaminantDB: Showing structure for CHEM042801: 1H-Indazole, 6-iodo-

12991241
  -OEChem-10101914443D

15 16  0     0  0  0  0  0  0999 V2000
   -3.8090   -0.7229   -0.0003 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -1.3002    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860   -0.4990   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126   -0.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    0.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068   -1.0904    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760    1.6795    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    0.7272   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -0.1200    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063    1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -2.1533    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    2.7410    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565   -2.3016    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238    1.5792   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945    1.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12991241

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.08
10 -0.15
11 0.15
12 0.15
13 0.27
14 0.15
15 0.15
2 0.3
3 -0.71
4 -0.15
6 -0.15
7 -0.15
8 0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00C63B0900000001

> <PUBCHEM_MMFF94_ENERGY>
15.8466

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.462

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343305894298560399
10857977 72 18411127048195749857
11471102 20 18410006676391728551
12032990 46 18410580586801340031
14325111 11 18410573989863266753
16945 1 18410575123333654309
17844478 74 18040155136936636493
193761 8 17762338016083513319
20201158 50 18334294292676090747
20871998 22 18271535190827321055
21040471 1 18050285869207463844
23402655 69 18339625760794024709
23552423 10 18188777132526934094
2748010 2 18339357440231067733
29004967 10 18335424590191354289
5084963 1 18342176639594835889
528886 8 18339920536213409523

> <PUBCHEM_SHAPE_MULTIPOLES>
207.77
4.84
1.54
0.64
3.07
0.3
0
-1.28
0
-0.13
0
0.16
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
433.536

> <PUBCHEM_SHAPE_VOLUME>
122.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042801: 1H-Indazole, 6-iodo-

Structure for CHEM042801: 1H-Indazole, 6-iodo-