ContaminantDB: Showing structure for CHEM017069: 1,8-Dinitronaphthalene

11764
  -OEChem-10091912093D

22 23  0     0  0  0  0  0  0999 V2000
    2.2093    1.4103    1.0968 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2093   -1.4104   -1.0967 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2078    1.4124   -1.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076   -1.4126    1.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097    1.3562   -0.0005 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6097   -1.3563    0.0005 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892    1.2250    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -1.2250   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997    1.2251    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -1.2250   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094    2.4328    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -2.4326   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011    2.4327    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012   -2.4326   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    1.2491    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876   -1.2490   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    3.3861    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   -3.3859   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445    3.3731    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447   -3.3731   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  CHG  4   1  -1   2  -1   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
11764

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.52
10 0.13
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.52
20 0.15
21 0.15
22 0.15
3 -0.52
4 -0.52
5 0.91
6 0.91
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 anion
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
6 7 8 10 12 14 16 rings
6 7 8 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>
00002DF400000001

> <PUBCHEM_MMFF94_ENERGY>
66.306

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.792

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 17257934793451426661
12382932 28 18267860769074965337
12524768 44 18342181119425463375
13140716 1 18410856517180675523
13172582 1 17976538312775365131
14790565 3 17836390158617027304
16945 1 18410855464576096903
193761 8 18410575089169036295
20511035 2 18342165631620036484
20645477 70 16899331837907212415
20905425 154 18341336698853316614
21501502 16 18410292514511905793
22802520 49 18200611283455826870
2334 1 18410575119450078695
23388829 49 17908970355579173939
23419403 2 16179231667748986785
23463225 33 18119237609174191728
23552423 10 18260834808058418965
23559900 14 17839467692338354238
2748010 2 18410575085074509677
2897 32 17977950077131513941
5255222 1 18340209699445629361
53812653 166 17765142874345908073
589210 1 18411981360050828673
66348 1 18265895748570015243

> <PUBCHEM_SHAPE_MULTIPOLES>
295.83
3.53
3.24
0.82
0.47
0
0
0
0
-0.77
0
0.5
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.04

> <PUBCHEM_SHAPE_VOLUME>
156.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017069: 1,8-Dinitronaphthalene

Structure for CHEM017069: 1,8-Dinitronaphthalene