ContaminantDB: Showing structure for CHEM004417: Fuberidazole

19756
  -OEChem-10091907393D

22 24  0     0  0  0  0  0  0999 V2000
    2.7159    1.1108    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720    1.0754   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -1.1471   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908    0.6997   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543   -0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861   -0.0624   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003   -0.0475   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764    1.4353   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627   -1.4086    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698    0.7058    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508   -1.1326   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654   -0.6910    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649   -0.6074    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292    0.7614    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738    2.0262   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    2.5194   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6699   -2.4939    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -2.1763   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8185    1.2369    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8092   -1.2302    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947   -1.1575    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    1.5823    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  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>
19756

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.28
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.01
15 0.27
16 0.15
17 0.15
18 0.15
19 0.15
2 0.03
20 0.15
21 0.15
22 0.15
3 -0.57
4 -0.15
5 0.23
6 0.19
7 0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
3 2 3 6 cation
5 1 7 11 13 14 rings
5 2 3 4 5 6 rings
6 4 5 8 9 10 12 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>
00004D2C00000001

> <PUBCHEM_MMFF94_ENERGY>
16.0049

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18187359922463841261
10608611 8 18412259540962079936
10616163 171 18412265077059354270
11132069 177 18410006637188591489
11471102 20 18411979157144056076
12032990 46 18411142441342766131
12932764 1 17385714768974808180
13296908 3 18412265038504160694
13380535 76 18411700958916669095
14144814 61 18409166597530734642
14325111 11 18410575076115387808
15196674 1 18410573985177831396
15219456 202 18130514028456105295
15442244 35 18194401078889947226
15536298 74 18413107260448262214
18186145 218 17967810539887735166
18522853 276 18342174470895035176
200 152 17846775208816890615
20279233 1 18060706078232048510
20510252 161 18272373044657801017
20528008 55 18413103974392124889
20645477 70 18200876171385417814
21267235 1 18410020935124391154
22485316 2 18412259545182999274
23402539 116 18272362067143236141
23402655 69 18413106139161338692
23463225 33 18408885109716692238
23559900 14 18341891858152787618
42 15 18334013874087073130
4214541 1 18410856533917633956
474 4 17169277142494043788
5104073 3 18410855455901773762
69090 78 18343297072103535599
7364860 26 18267868478710709508
77779 3 18410857659399363182
9709674 26 18411987965906429982

> <PUBCHEM_SHAPE_MULTIPOLES>
272.28
8.14
1.43
0.6
2.89
0
0
0.11
0
-0.46
0
-0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
615.53

> <PUBCHEM_SHAPE_VOLUME>
146.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004417: Fuberidazole

Structure for CHEM004417: Fuberidazole