ContaminantDB: Showing structure for CHEM020400: 5-Nitroindazole

21501
  -OEChem-10191921083D

17 18  0     0  0  0  0  0  0999 V2000
    3.4652   -0.6736    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9758    1.4664   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054   -0.6867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497    0.5415   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288    0.2611    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0636    0.6456    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366   -0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009    0.9801    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435   -0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -1.7415   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414   -1.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868    2.0276    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -2.7791   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643   -2.2058   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467    2.4184   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278   -1.4852   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
21501

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.52
10 -0.15
11 -0.15
12 0.14
13 0.15
14 0.15
15 0.15
16 0.15
17 0.27
2 -0.52
3 0.3
4 -0.71
5 0.91
7 -0.15
8 -0.15
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000053FD00000001

> <PUBCHEM_MMFF94_ENERGY>
26.5397

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.693

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410853252583978676
12032990 46 18410864256253157323
12897270 3 18411136909445935973
12932764 1 17240755177538595848
13380535 76 18410854330805412279
14325111 11 18410856568282588608
15775835 57 18409452483344023080
16945 1 18410855455991573475
18186145 218 18343589516511135596
193761 8 17473826602936143141
20645476 183 17823437031204627126
20871998 184 18128262387725255359
21028194 46 18409169896012844372
21040471 1 18410856568272078083
23235685 24 18410568474908922409
23402539 116 18200864123811663661
23402655 69 18196354941771787733
23463225 33 18335136445462885114
23552423 10 18264489477514519827
23559900 14 18272654550590553076
2748010 2 18265900159522689863
369184 2 18411136956584983697
5084963 1 18272651255153222921
528886 8 18410849937005980107
53812653 166 18343297059144598953
7364860 26 18125158229997598030

> <PUBCHEM_SHAPE_MULTIPOLES>
220.27
4.84
1.62
0.58
1.33
0.2
0
-1.07
0
0.04
0
-0.03
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
486.678

> <PUBCHEM_SHAPE_VOLUME>
120.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020400: 5-Nitroindazole

Structure for CHEM020400: 5-Nitroindazole