4823
  Mrv0541 02231217562D          

 24 27  0  0  0  0            999 V2000
    5.1662   -1.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    2.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    1.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.8884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279   -0.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120    0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2810   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631    0.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493    0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014    1.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8645    0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04823

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24)

> <INCHI_KEY>
SJDACOMXKWHBOW-UHFFFAOYSA-N

> <FORMULA>
C20H15NO3

> <MOLECULAR_WEIGHT>
317.338

> <EXACT_MASS>
317.105193351

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008225195094925098

> <JCHEM_AVERAGE_POLARIZABILITY>
33.06631177670032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3-bis(4-hydroxyphenyl)-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.831528069333333

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.781307872393402

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.17945553540577

> <JCHEM_PKA_STRONGEST_BASIC>
-5.95908198183888

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
93.69030000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04823

> <DRUG_GROUPS>
investigational; withdrawn

> <GENERIC_NAME>
Oxyphenisatin

> <SYNONYMS>
1,3-Dihydro-3,3-bis(4-hydroxyphenyl)-2H-indol-2-one; 3,3-Bis(4-hydroxyphenyl)oxindole; 3,3-Bis(p-hydroxyphenyl)-2-indolinone; 3,3-Bis(p-hydroxyphenyl)oxindole; 4,4'-Dihydroxydiphenylisatin; Dihydroxyphenoloxindol; Oxifenisatina; Oxyphenisatine; Oxyphenisatinum

> <INTERNATIONAL_BRANDS>
Hoscolax; Isolax; Neodrast; Normalax; Nourilax

$$$$