Mrv1909 11121901262D          

 31 34  0  0  0  0            999 V2000
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   -0.8982   -1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -1.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -2.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3499   -2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309   -1.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982   -0.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470   -2.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452   -2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982    1.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5317    2.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6293   -2.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320   -0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8982    0.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624   -1.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732    0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -2.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688    0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0795   -2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835   -1.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4192    1.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835   -1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835   -2.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  2  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  1  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
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 21 24  2  0  0  0  0
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 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 26  5  1  0  0  0  0
 27  6  1  0  0  0  0
 28 11  1  0  0  0  0
 29 10  1  0  0  0  0
 30 31  1  0  0  0  0
 31 27  2  0  0  0  0
  3  5  1  0  0  0  0
 25 20  1  0  0  0  0
 23 21  1  0  0  0  0
 26 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14654

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)OC1=CC=C(C=C1)C1(OC2=C(NC1=O)C=CC=C2)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>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
43.35297077450259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.567276737333333

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.20195043953508

> <JCHEM_PKA_STRONGEST_BASIC>
-4.99984965234529

> <JCHEM_POLAR_SURFACE_AREA>
90.93

> <JCHEM_REFRACTIVITY>
112.22610000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorphenesin carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14654

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001265

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bisoxatin acetate

> <SYNONYMS>
Bisoxatin acetate

$$$$