Mrv1718008311818432D          

 30 33  0  0  0  0            999 V2000
   -0.2052    2.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570   -1.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957    0.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -3.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183    0.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048    2.8832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    1.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    1.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038    1.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178    1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038    3.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    1.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128   -0.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    1.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940   -0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5681    0.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -1.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906    1.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 25  1  0  0  0  0
  2 27  1  0  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 27  2  0  0  0  0
  5 28  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 24  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14627

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)OC1=CC=C(C=C1)C1(C(=O)NC2=CC=CC=C12)C1=CC=C(OC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28)

> <INCHI_KEY>
PHPUXYRXPHEJDF-UHFFFAOYSA-N

> <FORMULA>
C24H19NO5

> <MOLECULAR_WEIGHT>
401.418

> <EXACT_MASS>
401.126322716

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
42.21083107353409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
3.653180661333333

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.800621270870291

> <JCHEM_PKA_STRONGEST_BASIC>
-6.472337183751517

> <JCHEM_POLAR_SURFACE_AREA>
81.7

> <JCHEM_REFRACTIVITY>
111.99330000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
contax

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14627

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT002242

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Oxyphenisatin acetate

> <SYNONYMS>
Oxyphenisatin acetate; Oxyphenisatin diacetate; Oxyphenisatine acetate

$$$$