4824
  Mrv0541 02231217562D          

 24 27  0  0  0  0            999 V2000
    4.3411   -1.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -2.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1421   -0.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453    2.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060    0.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640   -1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993    0.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846   -1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    1.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8377    0.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    1.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215   -0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 23  1  0  0  0  0
  4 24  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
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 18  1  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>
DB04824

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C=C1)C1(OC(=O)C2=CC=CC=C12)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H

> <INCHI_KEY>
KJFMBFZCATUALV-UHFFFAOYSA-N

> <FORMULA>
C20H14O4

> <MOLECULAR_WEIGHT>
318.3228

> <EXACT_MASS>
318.089208936

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008648028634373148

> <JCHEM_AVERAGE_POLARIZABILITY>
32.65116143136198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
4.353301456333334

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.759493314012811

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.157433300427105

> <JCHEM_PKA_STRONGEST_BASIC>
-5.95985547691218

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
91.03730000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04824

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Phenolphthalein

> <SYNONYMS>
3,3-Bis(4-hydroxyphenyl)phthalide; Fenolftalein; Fenolftaleina; Phenolphtaleine; Phenolphthalein; Phenolphthaleinum; Phthalimetten; Phthalin; Yellow phenolphthalein

> <PRODUCTS>
Agarol Eml Strawberry; Agarol Vanilla Laxative Liq; Aid-lax Tab; Alophen Tab 60mg; Alsiline; Bicholate Lilas Tab; Bilex Tab; Calcium Docuphen Cap; Carters Little Pills Tab; Correctol Laxative Tab; Doulax Tab; Doxidan Capsules; EX-lax Chocolated Tab 95mg; EX-lax Light Formula Lax W Stool Soften Tab; Espotabs Laxative Tablets 90mg; Feen-A-mint Phenolphthalein Tab 100mg; Herbalax Forte No 70 Tab; Kyrobil Tab; Lax-BO Tab; Laxarol; Laxatif Tab; Laxative Pills - Tablet; Laxative Tab; Laxative Tablets; Laxavite Tab; Laxo-lax Tab; Le 100 B; Mucinum Tab; Neo Prunex Jam; Phillips' Gelcaps; Pilules Spark; Robol Tab; Triolax Tab; Women's Laxative Tablets

> <INTERNATIONAL_BRANDS>
Chocolax; Feen-a-mint gum; Feen-a-mint laxative mints

$$$$