SynCED: Showing structure for CHEM016370: 8-Nitroquinoline

11830
  -OEChem-10091911313D

19 20  0     0  0  0  0  0  0999 V2000
    3.3132   -0.4330   -0.0004 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7918   -2.0155    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -1.4997    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182   -0.8067   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2254    0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   -0.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905    0.1813    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    2.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736    1.5248    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    0.4446   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073    2.5231    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9226   -0.8985   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   -1.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888    2.9640   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160    1.8332    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621    1.1948   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    3.5685    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607   -1.2090   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091   -2.8873    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  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  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
11830

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.52
10 -0.15
11 -0.15
12 -0.15
13 0.16
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.52
3 -0.62
4 0.91
6 0.31
7 0.13
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 acceptor
6 3 5 6 10 12 13 rings
6 5 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00002E3600000001

> <PUBCHEM_MMFF94_ENERGY>
45.5344

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.587

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 17906453581910639499
12423570 1 12723976189385651820
12524768 44 18263638644587777025
15001771 113 18411987974474856289
16945 1 18410855455933557701
17990270 104 18192989550535479459
193761 8 18338517546697570373
20201158 50 18409444808295623799
20645477 70 17977374255789464767
20871998 184 18201154339136609398
21501502 16 18267025144722700605
22802520 49 17698173850191470910
2334 1 18122344854550817733
23463225 33 18336261366080345400
23552423 10 18191869139665438829
23559900 14 17047112226867790934
241688 4 18410011013865904353
2748010 2 18194399115741674797
2897 32 17689998255420865173
63268167 104 18266744764957557761
66348 1 18411136896566224337
7364860 26 18126566953479471456
81228 2 18265902345566182496

> <PUBCHEM_SHAPE_MULTIPOLES>
245.83
3.8
2.55
0.59
0.05
0.61
0
-1.5
0
-0.55
0
0.05
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
544.362

> <PUBCHEM_SHAPE_VOLUME>
131.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM016370: 8-Nitroquinoline

Structure for CHEM016370: 8-Nitroquinoline