ContaminantDB: Showing structure for CHEM018708: Iodoantipyrine

8522
  -OEChem-09292115273D

26 27  0     1  0  0  0  0  0999 V2000
   -4.0237   -1.7218    0.3827 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -2.3034   -0.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562    1.1554   -0.1116 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1861   -0.0113   -0.2000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728    0.7688    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   -0.0283   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -1.1096   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182   -0.5659    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601    2.2531   -1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314    1.8059    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575   -1.1614   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    1.0877    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439   -1.1782   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    1.0709    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027   -0.0619    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967    2.1148   -1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002    2.3441   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770    3.2049   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875    1.3813    0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066    2.3597   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222    2.5173    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872   -2.0386   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562    1.9750    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -2.0577   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874    1.9368    1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822   -0.0752    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8522

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.09
10 0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.49
4 -0.16
5 -0.04
6 0.12
7 0.62
8 0.1
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 acceptor
5 3 4 5 7 8 rings
6 6 11 12 13 14 15 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>
0000214A00000001

> <PUBCHEM_MMFF94_ENERGY>
56.9583

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342734126613867136
10967382 1 18195528090808087062
10989021 7 18115307920214902389
11132069 177 18336266756259007633
12032990 46 18335987553314786787
12251169 10 18342174531003257346
12932764 1 17822568305238419928
13140716 1 18339079276737426467
13214271 11 18412258437118353909
13296908 3 18408886239097866787
13581323 91 18410012169196184910
14144814 61 18411980252228958274
14325111 11 18341894073664750928
15196674 1 18412263926308019650
15219456 202 18272651238263425962
15775835 57 18263365802294890930
16945 1 18198340860727262381
17804303 29 18339649936473895358
17844478 74 18409451383895653416
18175812 5 18341332210385677901
18186145 218 18129949966163974896
19422 9 18187370934480042824
200 152 17774992510351020807
20510252 161 18272654558331233521
20528008 55 18341887502354251533
20645477 70 17631167494128296126
20871998 184 18343022207260789735
21029758 27 18115597079082855485
21267235 1 18339089275553569254
21501502 16 18412541033355659836
21501925 9 18335421326232441491
2334 1 18410857680911110015
23402539 116 18340758342984359191
23463225 33 18408605885160309462
23532345 42 18335702796734823879
23557571 272 18341906194294608102
23559900 14 18270399365952638294
2748010 2 18410859837048080759
43471831 8 18260544485565792539
5104073 3 18412823569189416970
53812653 166 18341048497962945586
6333449 129 18410851049365625421
69090 78 18202279247059344511
7364860 26 18122067773484491204
81228 2 18262514917865918483
8809292 202 18338239267455901546
90316 7 18041261210884758560
9709674 26 18341899601446559694

> <PUBCHEM_SHAPE_MULTIPOLES>
304.8
7.19
2.3
0.79
0.84
0.37
-0.02
-1.78
1.38
-1.52
-0.28
0.02
0.15
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.569

> <PUBCHEM_SHAPE_VOLUME>
180.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM018708: Iodoantipyrine

Structure for CHEM018708: Iodoantipyrine