60106677
  -OEChem-04262403212D

 37 39  0     1  0  0  0  0  0999 V2000
    3.7320    0.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7673    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.1980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2673    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -1.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    1.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 17  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
60106677

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
354

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADCjBngQ8wPLIEACoAzV3VACCgCAxEiAI2KG4dJgIYPLAlZGUIAhglADIyAcYiICOAAAAQAACACAAAACAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-oxo-1-phenyl-2-(8-quinolylamino)ethyl]ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
[2-oxo-1-phenyl-2-(8-quinolinylamino)ethyl]ammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-oxo-1-phenyl-2-(quinolin-8-ylamino)ethyl]azanium

> <PUBCHEM_IUPAC_NAME>
[2-oxo-1-phenyl-2-(quinolin-8-ylamino)ethyl]azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-oxidanylidene-1-phenyl-2-(quinolin-8-ylamino)ethyl]azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-keto-1-phenyl-2-(8-quinolylamino)ethyl]ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15N3O/c18-15(12-6-2-1-3-7-12)17(21)20-14-10-4-8-13-9-5-11-19-16(13)14/h1-11,15H,18H2,(H,20,21)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
FRRFGWGIFMFPMV-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
278.129337142

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N3O+

> <PUBCHEM_MOLECULAR_WEIGHT>
278.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(C(=O)NC2=CC=CC3=C2N=CC=C3)[NH3+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(C(=O)NC2=CC=CC3=C2N=CC=C3)[NH3+]

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.129337142

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
10  18  8
11  16  8
12  17  8
13  15  8
14  15  8
16  19  8
17  19  8
18  20  8
5  2  3
20  21  8
4  21  8
4  9  8
6  11  8
6  12  8
8  13  8
8  9  8
9  10  8

$$$$