ContaminantDB: Showing structure for CHEM043767: Triazoxide

93422
  -OEChem-10101915173D

23 25  0     0  0  0  0  0  0999 V2000
    5.4105    0.0419    0.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9083   -2.7836   -0.0008 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5458    0.1398   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475   -1.5710   -0.0004 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3931    1.0079   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826   -1.3674   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280   -0.2890    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477   -0.5149   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272    0.7899   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -0.0841   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289   -0.7564    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355    1.8450   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.3175    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    1.6179    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702    1.3574   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244   -0.8176    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5142    1.0667    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -1.7723    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    2.8713   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903    2.4707    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414    2.3011   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191   -1.8804    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3386    1.7647    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 10  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
93422

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 0.6
11 -0.15
12 -0.15
13 0.18
14 -0.15
15 -0.3
16 0.04
17 0.08
18 0.15
19 0.15
2 -0.75
20 0.15
21 0.15
22 0.15
23 0.15
3 0.33
4 1
5 -0.62
6 -0.65
7 -0.57
8 0.09
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 anion
4 3 5 6 10 cation
5 3 7 15 16 17 rings
6 4 5 6 8 9 10 rings
6 8 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00016CEE00000001

> <PUBCHEM_MMFF94_ENERGY>
36.0005

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.406

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335699399948819493
10967382 1 18410573980893420100
10980938 120 18410292480199744179
11401426 45 18343579646739365528
11471102 20 18410853235345697580
11578080 2 16663165093449377799
12236239 1 17775567532988174881
12403259 415 18411130355268443673
12592029 89 18335420149501398538
12644460 14 18188209793180266410
13380535 76 18408324401615114059
13533116 47 13254806694889893540
13862211 1 18410569574768956658
13922767 16 18413106177947926056
14251717 144 18411418401502256575
14415576 193 18408044009022844645
14911166 2 18412271644686010636
15099037 51 18411140242846856022
15196674 1 18410574032522906308
15442244 35 17980200781939476921
15536298 74 18271808977791284350
18186145 218 18411415120163300676
19784866 9 18411698746950002497
200 152 18131348609727233457
20645477 70 18271805666772510575
21267235 1 18411145752794251823
21421861 104 17680425541990594800
21524375 3 18409166636080185482
21709351 56 18408878551412596501
231179 274 17894904105677470837
23402539 116 18201712968400501084
23402655 69 18342452608872093413
23559900 14 18341894035406086886
25 1 18409164398391460454
2748010 2 18266187312403987102
3004659 81 18261398815729128438
3071541 37 18334863779516995550
335352 9 18410856569005132636
3545911 37 18409167693354231853
366044 4 18409729577791792954
4072396 5 18263911181874844506
4214541 1 18410855460619084005
4990 188 18060427910506620044
5104073 3 18410293652662669297
58051976 378 18341892965874444645
6138700 20 18338239242071531446
633830 44 18343584048843636509
69090 78 18342735260205495998
7364860 26 18269275664262046614
77779 3 18410857668126655693
8272917 22 18269560451096048111
9709674 26 18410299103498705199
9999458 23 17894350012437120380

> <PUBCHEM_SHAPE_MULTIPOLES>
320.95
9.41
1.92
0.59
1.66
0.63
0
-1.9
0.01
-0.4
0
-0.05
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
707.603

> <PUBCHEM_SHAPE_VOLUME>
174.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043767: Triazoxide

Structure for CHEM043767: Triazoxide