ContaminantDB: Showing structure for CHEM016733: Iodamide

3723
  -OEChem-10201908093D

32 32  0     0  0  0  0  0  0999 V2000
   -0.5910    2.8953   -1.1660 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007   -2.9809   -0.2254 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782   -1.0469    0.1541 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107   -3.2825    1.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541   -3.8805   -0.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1641    0.7648   -0.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    2.5203    1.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296    0.5183    0.3338 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386    1.6926   -0.5590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865   -0.1141   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398    0.1710   -0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484    0.9186   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    0.6537   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -1.4116   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -1.6765   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152   -0.6439   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -3.0384    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3907    0.7873    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    2.5305    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8602    1.0986    1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967    3.5244   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    0.9626   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719   -0.6554   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    0.5682    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448    1.9157   -1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8790    1.4942    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8477    0.1852    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2089    1.8470    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    3.0050   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188    4.0702    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    4.2347   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040   -4.1956    1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3723

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
7
2
4
3
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.08
10 -0.14
11 0.44
12 0.08
13 0.12
14 0.08
15 0.09
16 0.08
17 0.63
18 0.57
19 0.57
2 -0.08
20 0.06
21 0.06
24 0.37
25 0.37
3 -0.08
32 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.57
8 -0.73
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00000E8B00000001

> <PUBCHEM_MMFF94_ENERGY>
91.927

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.879

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18408605859448852833
10411042 1 17834393419504212319
10493431 412 18194404613416436405
10967382 1 18336824187068762062
1100329 8 18411134736567264498
12390115 104 18052271866253929892
12553582 1 18265321820712327886
12633257 1 18265877194728437640
12788726 201 16390973104570330445
13140716 1 18335697286534713970
13878862 14 18193544581387846197
14178342 30 18265612272254660717
14790565 3 18337403660078337020
14955137 171 18267873787327256042
15475509 8 17700440008528862468
15475509 84 17837506150160912873
16945 1 18264754502803351966
18785283 64 18335144202194933648
19591789 44 18409167714301320620
20510252 161 17837492212495229081
20691752 17 17822561828596477838
20739085 24 18260275160935329244
21041028 32 17836365951906254446
21524375 3 18201154450705694637
2334 1 18191861451774478878
23419403 2 13634881449645353350
23558518 356 18119812666493253622
2748010 2 18263357165337542774
31174 14 18265052436110292167
350125 39 18266179611601718798
352729 6 17254836893422691470
458136 41 18410299124493370532
474 4 18341889718678949017
5104073 3 18336834177563366267
58807428 26 18263909081583076256
633830 44 18201161043475336533
7364860 26 18340485565126369366
81228 2 17613993419092522230
84936 182 18202001061863903153
9999458 23 18408324371745158334

> <PUBCHEM_SHAPE_MULTIPOLES>
434.54
7.6
4.96
1.22
7.02
1.76
0.39
-4.62
2.56
-3.52
0.1
0.55
-0.44
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
837.805

> <PUBCHEM_SHAPE_VOLUME>
272.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016733: Iodamide

Structure for CHEM016733: Iodamide