ContaminantDB: Showing structure for CHEM045267: 1,8-naphthylenediamine

68067
  -OEChem-10101916143D

22 23  0     0  0  0  0  0  0999 V2000
    1.3313   -2.3392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   -2.3394    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249   -0.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253    1.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327   -0.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328    1.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    2.9501    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494    2.9500    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849   -0.7531    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846   -0.7536   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3729    1.7075    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733    1.7068   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811   -2.8540    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542   -2.7447   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536   -2.7452    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804   -2.8541   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68067

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.9
10 -0.15
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 0.4
2 -0.9
20 0.4
21 0.4
22 0.4
5 0.1
6 0.1
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 cation
1 2 donor
6 3 4 5 7 9 11 rings
6 3 4 6 8 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000109E300000001

> <PUBCHEM_MMFF94_ENERGY>
66.1986

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.489

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410856555418785733
11206711 2 18193559105985195484
12423570 1 12533697584810578234
12524768 44 18409168770726151039
13380535 76 18410848867353505346
16945 1 18410575088958267076
193761 8 18410573989446652294
21040471 1 18410573963782382532
21501502 16 18410572894240359429
2334 1 17978229692250053380
23463225 33 18334570210138914376
23552423 10 18335141994280985260
23559900 14 18271255946098881508
241688 4 15961179468107508313
2748010 2 18050567635972782469
2897 32 18409449158991772316
5084963 1 18202846551850751369
5255222 1 18410852165888693989
528886 8 18339356495348864008
63268167 104 18267305326640234585
66348 1 18410857616207032173
7364860 26 18271241604411853706

> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
3.41
2.43
0.6
0
0.73
0
-0.42
0
0
0
0
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
523.051

> <PUBCHEM_SHAPE_VOLUME>
125.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045267: 1,8-naphthylenediamine

Structure for CHEM045267: 1,8-naphthylenediamine