ContaminantDB: Showing structure for CHEM020580: 4,7-Dichloroquinoline

6866
  -OEChem-10091914583D

17 18  0     0  0  0  0  0  0999 V2000
    2.5603   -2.2003    0.0013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0418    0.2278    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    1.9300    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153   -0.4581   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819    0.8620    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697   -1.5497   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049   -0.6397   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    1.0419    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458   -1.3408   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424   -0.0433    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    0.4588   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730    1.7114    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -2.5785   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623    2.0552    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153   -2.1967   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    0.3566   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853    2.6073    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6866

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.18
11 -0.15
12 0.16
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.18
3 -0.62
5 0.31
6 -0.15
7 0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
6 3 4 5 7 11 12 rings
6 4 5 6 8 9 10 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>
00001AD200000001

> <PUBCHEM_MMFF94_ENERGY>
33.1889

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.254

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335136436572367802
10967382 1 18410856568240286663
10980938 120 18410292540255335835
11471102 20 18410006616156717333
12032990 46 18266182742564305747
12423570 1 12390927013493044299
12524768 44 18335699476693572406
13380535 21 18263656206561500187
13380535 76 18337386166222313730
13897977 150 18338513157319731957
14325111 11 18410855494999694021
14648413 74 18335985384076441801
15442244 35 18268713822699896289
15775835 57 18337396044710372093
161256 15 18335700507691484388
16945 1 18410574028154008036
17844478 74 17967256403550116069
17990270 104 18410011065463494890
193761 8 18266741474680539790
20201158 50 18410009952934998954
20588541 1 18335985354106694020
20645477 70 18410849941760279719
20871998 22 18126287437393106102
21040471 1 17762055845385495168
21501502 16 18338793545522212055
2334 1 17762056948843943616
23402655 69 18341885299869693317
23463225 33 18338517434806627750
23552423 10 18335985379897648862
23559900 14 17549255936098631278
241688 4 18050288072567677200
2748010 2 18193831553104238404
5084963 1 18201716193868036851
528886 8 18339357569058994033
53812653 166 18342453802567046648
63268167 104 18411141337536093369
7364860 26 18343018896083473930

> <PUBCHEM_SHAPE_MULTIPOLES>
245.71
4.92
2.11
0.62
3.2
0.18
0
0.41
0
-1.41
0
0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
521.208

> <PUBCHEM_SHAPE_VOLUME>
138.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020580: 4,7-Dichloroquinoline

Structure for CHEM020580: 4,7-Dichloroquinoline