Mrv1572004191604212D          

 21 24  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4011    3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886    4.1815    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
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886    2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    2.1434    1.2375    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
    4.1636    2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    3.4670    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7831    1.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    3.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  2  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  2  0  0  0  0
 20 17  2  0  0  0  0
 21 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015148

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1C(C(=O)C2=CC=CC=C12)C1=NC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H11NO2/c20-17-12-6-2-3-7-13(12)18(21)16(17)15-10-9-11-5-1-4-8-14(11)19-15/h1-10,16H

> <INCHI_KEY>
IZMJMCDDWKSTTK-UHFFFAOYSA-N

> <FORMULA>
C18H11NO2

> <MOLECULAR_WEIGHT>
273.291

> <EXACT_MASS>
273.078978598

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.61353022314112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(quinolin-2-yl)-2,3-dihydro-1H-indene-1,3-dione

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
2.909783738250575

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.00806177267245

> <JCHEM_PKA_STRONGEST_BASIC>
4.853664494181139

> <JCHEM_POLAR_SURFACE_AREA>
47.03

> <JCHEM_REFRACTIVITY>
78.7828

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinoline yellow

> <JCHEM_VEBER_RULE>
0

> <NAME>
C.I. Solvent Yellow 33

> <CAS>
8003-22-3

> <SYNONYMS>
D&C Yellow 11

$$$$