ContaminantDB: Showing structure for CHEM010278: 8-Quinolinol

1923
  -OEChem-10201902023D

18 19  0     0  0  0  0  0  0999 V2000
   -1.6200    2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158    1.3996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -0.9085   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388    0.4730   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -1.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355   -0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762   -0.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001    0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074   -2.9147    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354   -2.3595    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733    0.2553    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -2.1556    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205   -0.6422    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    1.7637    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881    2.2878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1923

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 0.16
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.45
2 -0.62
4 0.31
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000078300000001

> <PUBCHEM_MMFF94_ENERGY>
31.335

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410012134720220613
12423570 1 9331558453442428471
12524768 44 18341055232202945671
12897270 3 18338797921998746310
16945 1 18410574006716133798
18185500 45 17979073009105211191
193761 8 15456213329818616738
19973954 147 18410577283860420806
21040471 1 18338798888508741120
23552423 10 18188772871924625262
23559900 14 17983021051563206622
241688 4 18194680595113605771
2748010 2 18194684761094693678
369184 2 18412542141035378458
5084963 1 18202001018866542818
528886 8 18339639061305407051
66348 1 18410009901337232718

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
3.45
2.02
0.6
0.79
0.29
0
-0.03
0
-0.58
0
0
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
476.801

> <PUBCHEM_SHAPE_VOLUME>
115.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010278: 8-Quinolinol

Structure for CHEM010278: 8-Quinolinol