SynCED: Showing structure for CHEM016367: 6-Nitrobenzimidazole

7195
  -OEChem-10191920313D

17 18  0     0  0  0  0  0  0999 V2000
   -3.4395   -0.7183    0.0007 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9906    1.4305    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866    1.4039   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691   -0.7113    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210    0.2320    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0412    0.6498   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938   -0.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    0.9955   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -0.0586   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -1.7133   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063   -1.3896   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511    0.5462    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    2.0397   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757   -2.7506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351    2.4141   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145   -2.2155   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721    0.9003    0.0008 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  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  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
  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 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
7195

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.52
10 -0.15
11 -0.15
12 0.04
13 0.15
14 0.15
15 0.27
16 0.15
17 0.15
2 -0.52
3 0.03
4 -0.57
5 0.91
6 -0.15
7 0.23
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
3 3 4 12 cation
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>
00001C1B00000001

> <PUBCHEM_MMFF94_ENERGY>
26.0681

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.709

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18187366536259562405
10608611 8 18410571799076823249
12032990 46 18410864260537588110
13380535 76 18410572920290140818
14144814 61 18410292510174786121
14325111 11 18410573989504583617
15775835 57 18410859858195914877
16945 1 18410576175795905102
17844478 74 18113625581683048045
18186145 218 18273221875976484376
193761 8 17474107592597328132
20645477 70 18340200779141538167
21028194 46 18411140250824899731
21040471 1 18338797926531064326
23235685 24 18411132550180679052
23402655 69 18269259176795201293
23463225 33 18334853879569736538
23559900 14 18343591759549408508
2748010 2 18266744773436657478
5084963 1 18273214192258613632
528886 8 18411132550138513674
53812653 166 18200025274171244000
63268167 104 18341616975259708649

> <PUBCHEM_SHAPE_MULTIPOLES>
220.27
4.9
1.58
0.58
1.3
0.19
0
-0.96
0
0.06
0
-0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
487.147

> <PUBCHEM_SHAPE_VOLUME>
121.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM016367: 6-Nitrobenzimidazole

Structure for CHEM016367: 6-Nitrobenzimidazole