Mrv1572004221606212D          

 31 34  0  0  0  0            999 V2000
    6.4879    0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   -5.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862   -1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505   -0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202   -2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754    0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808   -0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    2.1434   -0.4125    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
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451    0.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -4.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933   -0.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721   -4.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21  5  2  0  0  0  0
 22  6  2  0  0  0  0
 22 21  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  2  0  0  0  0
 26 15  2  0  0  0  0
 27 16  2  0  0  0  0
 28 23  1  0  0  0  0
 29 15  1  0  0  0  0
 29 19  1  0  0  0  0
 30 16  1  0  0  0  0
 30 20  1  0  0  0  0
 31 22  1  0  0  0  0
 31 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020059

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OC1=CC=C(C=C1)C1(OC2=CC=CC=C2N=C1O)C1=CC=C(OC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H19NO6/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)23(28)25-21-5-3-4-6-22(21)31-24/h3-14H,1-2H3,(H,25,28)

> <INCHI_KEY>
ZCBJDQBSLZREAA-UHFFFAOYSA-N

> <FORMULA>
C24H19NO6

> <MOLECULAR_WEIGHT>
417.417

> <EXACT_MASS>
417.121237336

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
43.193001153797496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[4-(acetyloxy)phenyl]-3-hydroxy-2H-1,4-benzoxazin-2-yl}phenyl acetate

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.294733407666667

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9077911542509662

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8036122484802033

> <JCHEM_POLAR_SURFACE_AREA>
94.42000000000002

> <JCHEM_REFRACTIVITY>
112.98119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tasis

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bisoxatin acetate

> <CAS>
14008-48-1

$$$$