Mrv1572004221606192D          

 27 28  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  4  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 19 15  2  0  0  0  0
 20  9  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 17  2  0  0  0  0
 25 19  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  2  0  0  0  0
 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
M  CHG  2  22  -1  27   1
M  END
> <DATABASE_ID>
CHEM020027

> <DATABASE_NAME>
chemdb

> <SMILES>
[K+].CC1=CC=CC=C1C(=O)N1CC\C(=N/OS([O-])(=O)=O)C2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H15ClN2O5S.K/c1-11-4-2-3-5-13(11)17(21)20-9-8-15(19-25-26(22,23)24)14-7-6-12(18)10-16(14)20;/h2-7,10H,8-9H2,1H3,(H,22,23,24);/q;+1/p-1/b19-15+;

> <INCHI_KEY>
NQFKOWCYLQFLSM-QTCZRQAZSA-M

> <FORMULA>
C17H14ClKN2O5S

> <MOLECULAR_WEIGHT>
432.92

> <EXACT_MASS>
431.9949019

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
37.99649972639257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
potassium [(4E)-7-chloro-1-(2-methylbenzoyl)-1,2,3,4-tetrahydroquinolin-4-ylidene]amino sulfate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
1.8113850365571307

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.296816084885816

> <JCHEM_PKA_STRONGEST_BASIC>
0.460682621110266

> <JCHEM_POLAR_SURFACE_AREA>
99.10000000000001

> <JCHEM_REFRACTIVITY>
95.78829999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium [(4E)-7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino sulfate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Alilusem potassium

> <CAS>
114417-20-8

$$$$