ContaminantDB: Showing structure for CHEM017662: 1,4-Diaminoanthraquinone

31420
  -OEChem-10091912463D

28 30  0     0  0  0  0  0  0999 V2000
   -0.3205    2.6714   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -2.6713    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858    2.8080    0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856   -2.8081   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    0.6982    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924   -0.6982   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538    0.6982    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538   -0.6981    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    1.4475    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -1.4474    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2058    1.3964    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057   -1.3965   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128    0.6967   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128   -0.6968   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673    1.3965    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673   -1.3965   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9744    0.6967   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743   -0.6967   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639    1.2239   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638   -1.2240   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970    2.4828    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969   -2.4827   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9155    1.2390   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9155   -1.2391   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902    3.2615    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    3.3740    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899   -3.2617   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491   -3.3740   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31420

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.4
11 0.1
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
27 0.4
28 0.4
3 -0.9
4 -0.9
5 0.09
6 0.09
7 0.09
8 0.09
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
6 5 6 11 12 13 14 rings
6 5 6 7 8 9 10 rings
6 7 8 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00007ABC00000001

> <PUBCHEM_MMFF94_ENERGY>
81.0196

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.711

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17906171750347064163
10608611 8 18408882940848021453
10616163 171 18267306606524794335
10967382 1 18410575076120701542
10980938 120 18410012169122202034
11132069 177 18412256237989460337
11471102 20 18410570686637666996
12553582 1 18122347873976422731
13140716 1 18410576141494059513
13221675 6 18410856559692680054
13380535 76 18337952393346636114
138480 1 18338517413785290022
13897977 150 18410290315662860037
14790565 3 18338529650084715812
15196674 1 18410573985151451137
15442244 35 18195810669575646619
15536298 74 18343301470202462722
16945 1 18410573985489035268
18186145 218 18342463616551305149
193761 8 17834394514662025249
19591789 44 18338802341525673854
200 152 18131059455665372533
20510252 161 18272370862550858961
20559304 39 18409448051359721306
20645477 70 18410286987458929183
21267235 1 18411146835136754791
21501502 16 18410856551097334241
221490 88 18336554888203055042
2334 1 18410856594215792773
23402539 116 18343010103921597782
23463225 33 18409730642663893045
23559900 14 18341045225530246802
238 59 17830127473501990725
2748010 2 18410011039688176061
335352 9 17978228257994734045
34934 24 18411692184277033527
5104073 3 18410573985177832385
53812653 166 18342454876176904344
7364860 26 18413107260348002944
8809292 202 18261116261539350211
9709674 26 18410860979272530623

> <PUBCHEM_SHAPE_MULTIPOLES>
348.73
6.2
2.84
0.6
2.36
0
0
0
0
-1.26
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
792.462

> <PUBCHEM_SHAPE_VOLUME>
180.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017662: 1,4-Diaminoanthraquinone

Structure for CHEM017662: 1,4-Diaminoanthraquinone