ContaminantDB: Showing structure for CHEM063880: 2,5-Cyclohexadien-1-one, 4-[(4-amino-3-methylphenyl)imino]-

66860
  -OEChem-09212621123D

28 29  0     0  0  0  0  0  0999 V2000
    4.7123    1.5320   -0.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504   -1.5766    0.3533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158    0.9410   -0.8071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674    0.3555    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691   -0.9439    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893    0.3113   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552   -0.2731    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867   -0.9903   -1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -0.3616   -1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865    1.0679    1.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -0.8452    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735   -1.3551    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876    0.5623   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484   -0.5808    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    1.3347   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    0.8217   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426   -0.2447    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569   -1.5135   -2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -0.4042   -2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4736    0.6233    2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420    1.0074    2.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998    2.1302    1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -2.3838    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    1.0338   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772    0.8995   -1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0374    1.4377   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450   -0.9625    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698    2.3640   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  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 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66860

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.14
11 0.42
12 -0.14
13 -0.14
14 -0.14
15 -0.14
16 0.54
17 0.15
18 0.15
19 0.15
2 -0.63
23 0.15
24 0.15
25 0.4
26 0.4
27 0.15
28 0.15
3 -0.9
4 -0.14
5 0.18
6 0.1
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0001052C00000001

> <PUBCHEM_MMFF94_ENERGY>
60.5228

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 12035732045656207801
11132069 177 14996283596099571755
11471102 20 18333728005638328574
11543360 7 16486975158801028592
12186901 62 16128659635162097337
12236239 1 18202558462708846255
13675066 3 16950281806477779914
13705890 14 13254795746300784994
14123260 362 18272939348732682312
15219456 202 17603304842972620978
15309172 13 18260269641833548042
15342168 16 18114189678044669236
15653759 3 16370446648213677025
15775835 57 18341893004260222309
17844478 74 17095526184025560590
1813 80 17838338480568672758
18186145 218 18335709334102595534
18219364 16 17894629274862088641
19049666 15 16662035929330375234
19107657 47 18187642470765332625
19868273 293 16988566783839486763
200 152 18339073904277067143
20112054 13 17822007614179255612
20279233 1 17095239224333570682
20361792 2 9511461112962170003
20645476 183 17988352745947680823
20645477 70 18187918439974284390
20871999 31 15985106306086412289
21650355 55 14273740681089567271
21713013 43 13614516368322005485
22854114 59 17749111097196222539
231179 274 18113614582218971188
23366157 5 17414167811026156583
23402539 116 16343419505768072464
23402655 69 18343017791960478324
23557571 272 16269929394229632271
23559900 14 15574991694314898690
25 1 18260260859031421094
27216 239 17385722534428848773
2838139 119 17972862684708061813
3268164 11 16271918286495148609
3472631 163 17418098702275946137
474 4 18409166636333146296
633830 44 18200046044253382910
74978 22 18271240646465257190
77492 1 18130499760490364602
83771 10 9871751303649706679
9981440 41 17480557779062727128

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
8.45
1.48
1.29
2.34
0.04
0.09
3.46
-0.6
0.57
0.06
-1.3
0.11
-1.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.753

> <PUBCHEM_SHAPE_VOLUME>
172.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM063880: 2,5-Cyclohexadien-1-one, 4-[(4-amino-3-methylphenyl)imino]-

Structure for CHEM063880: 2,5-Cyclohexadien-1-one, 4-[(4-amino-3-methylphenyl)imino]-