ContaminantDB: Showing structure for CHEM045765: 2-(3-Pyridyl)-1H-benzimidazole

247635
  -OEChem-10101916403D

24 26  0     0  0  0  0  0  0999 V2000
   -0.4905    1.0588   -0.2178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673   -1.1163    0.2388 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118   -1.1315   -0.3864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    0.6861   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712   -0.0518    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -0.6756    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131   -0.0048    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960    1.4015   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734   -1.3817    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871    0.6829   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783   -0.6840    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912    1.1501    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603   -1.1088   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815    1.1657    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4388    0.0094   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554    1.9908   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004    2.4625   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771   -2.4439    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1375    1.1991   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1204   -1.2153    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    2.0489    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -2.0417   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    2.0536    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5228   -0.0305   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
247635

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.03
10 -0.15
11 -0.15
12 -0.15
13 0.16
14 -0.15
15 0.16
16 0.27
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.62
4 -0.15
5 0.13
6 0.23
7 0.05
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 3 acceptor
3 1 2 5 cation
5 1 2 4 5 6 rings
6 3 7 12 13 14 15 rings
6 4 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0003C75300000001

> <PUBCHEM_MMFF94_ENERGY>
33.4078

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18187078447576775413
10608611 8 18411415120300541488
11132069 177 18260828206936382053
11471102 20 18272650147573899808
11615757 297 17418096545911556808
12032990 46 18409453595925052139
13214271 11 18411415141927962757
13296908 3 18411136943700114294
13675066 3 18334017215582049067
14325111 11 18410573985167366345
15196674 1 18410292514474989024
15219456 202 18341895190440676422
15375358 24 18411136943768932902
15536298 74 18413107264511133920
17834074 16 18411983559116548582
18175812 5 18412545413795027630
18186145 218 18260824873735720788
1986462 14 18334296452806965023
200 152 17704068495326054855
20279233 1 18411985762492748270
20510252 161 18412826863450691257
20528008 55 18413386553117388859
20645477 56 18261393300437401197
20645477 70 18131352964676697358
21267235 1 18409739464426752090
22485316 2 18412543219093353190
22854114 59 18273213127333597056
23402539 116 18410846676920074263
23402655 69 18272651238258346244
23559900 14 18411417276827577334
3545911 37 18411702088466356300
4028521 119 18260538992655496557
42 15 18407478855824812962
4214541 1 18410856538286506257
474 4 16154849023036478124
4990 188 18341898459185205870
5104073 3 18410855455891230746
69090 78 18343579663829804463
7364860 26 18264765455049467722
77779 3 18411702084092111816
9709674 26 18410862078810564654

> <PUBCHEM_SHAPE_MULTIPOLES>
293.75
8.96
1.47
0.66
1.59
0.02
0.01
0.16
-0.03
-0.19
0
0.04
0.01
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
660.01

> <PUBCHEM_SHAPE_VOLUME>
155.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045765: 2-(3-Pyridyl)-1H-benzimidazole

Structure for CHEM045765: 2-(3-Pyridyl)-1H-benzimidazole