ContaminantDB: Showing structure for CHEM020301: 9-Cyanoanthracene

14586
  -OEChem-10091914473D

25 27  0     0  0  0  0  0  0999 V2000
    0.0000    3.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -1.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   -1.1324   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8200   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -1.8193    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   -1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    0.2692    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587   -1.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587   -1.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9101   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089    2.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089    2.0521    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742   -2.9071    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743   -2.9071   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993    0.8124   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992    0.8124    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989   -1.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989   -1.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  3  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14586

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.48
17 0.15
18 0.15
19 0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
6 0.07
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
6 2 3 4 5 6 7 rings
6 2 4 8 10 12 14 rings
6 3 5 9 11 13 15 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>
000038FA00000001

> <PUBCHEM_MMFF94_ENERGY>
51.6748

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.349

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410852165888304224
10967382 1 18338517559365772198
11132069 177 18412538803977658402
11471102 20 18410288129392754615
11680986 33 18122343750892039425
116883 192 18197502818250524838
11806522 49 18338231699623468119
12032990 46 18410579482709934307
12382932 28 18411699867883764482
13132413 78 18341053003183549365
13140716 1 18410292467225340794
14648413 74 18047752894916949481
15196674 1 18410856559640016935
15442244 35 18412266138084308329
15536298 74 18343301479035282778
16945 1 18411136930809957126
193761 8 17689997830050375631
200 152 18059847398917436311
20510252 161 18198339563831911600
21029758 11 18412537722020485045
21029758 27 18334586771158326277
21267235 1 18410583880756672770
21501502 16 18194405476978500352
221490 88 18119813770663748027
2334 1 18410575119023038158
23402539 116 18271796908880500230
23463225 33 18409449184919935542
23559900 14 18268706126641039986
2748010 2 18412259540792982622
3071541 12 18122909999327947053
3071541 158 18261672678968892133
3091708 16 9210672140905136496
335352 9 18050567339625392094
34934 24 18410846664035360458
352729 6 17690556381941610980
427121 178 15765314885187286545
5104073 3 18410855460144292354
528886 8 18411695482764554658
537710 114 18335990834479747636
53812653 166 18342735268921959816
7364860 26 18124033695932306689
7832392 63 18341047501483274371
81228 2 18193008031780053040
8809292 202 18333455343433830307
9709674 26 18411423920704745086

> <PUBCHEM_SHAPE_MULTIPOLES>
324.29
5.91
2.74
0.61
0
2.02
0
-1.99
0
0
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
736.025

> <PUBCHEM_SHAPE_VOLUME>
167.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020301: 9-Cyanoanthracene

Structure for CHEM020301: 9-Cyanoanthracene