Mrv1572004191601132D          

 26 31  0  0  0  0            999 V2000
    9.3190    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171    0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797    0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9226   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411    1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484    1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9318    0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650    0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392    0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7429   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613    1.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7337   -1.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631    2.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  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
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  5  2  0  0  0  0
 14  6  2  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  2  0  0  0  0
 16 14  1  0  0  0  0
 17  7  2  0  0  0  0
 17 13  1  0  0  0  0
 18  8  2  0  0  0  0
 18 14  1  0  0  0  0
 19 12  2  0  0  0  0
 20 11  1  0  0  0  0
 21 15  2  0  0  0  0
 21 19  1  0  0  0  0
 22 16  1  0  0  0  0
 22 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 18  1  0  0  0  0
 24 20  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004187

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1C2=CC=CC=C2C2=C3C1=CC=C1C4=CC=CC=C4C(=O)C(C=C2)=C31

> <INCHI_IDENTIFIER>
InChI=1S/C24H12O2/c25-23-17-7-3-1-5-13(17)15-9-11-20-22-16(10-12-19(23)21(15)22)14-6-2-4-8-18(14)24(20)26/h1-12H

> <INCHI_KEY>
ZTWQZJLUUZHJGS-UHFFFAOYSA-N

> <FORMULA>
C24H12O2

> <MOLECULAR_WEIGHT>
332.358

> <EXACT_MASS>
332.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
36.42064273121975

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexacyclo[10.10.2.0²,⁷.0⁹,²³.0¹³,¹⁸.0²⁰,²⁴]tetracosa-1(23),2,4,6,9,11,13,15,17,20(24),21-undecaene-8,19-dione

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
5.229387739333333

> <ALOGPS_LOGS>
-6.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.249897245916742

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
101.81559999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vat yellow 4

> <JCHEM_VEBER_RULE>
1

> <NAME>
C.I. Vat Yellow 4

> <CAS>
128-66-5

> <SYNONYMS>
Dibenzo[b,def]chrysene-7,14-dione; Vat Yellow 4

$$$$